[3-bromo-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-iodophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate

C121H130BrClFIO18 — CID 160505119

IUPAC[3-bromo-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-iodophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Br)c1COc1ccc(C)cc1C1CC1.CCC(=O)Oc1cccc(C)c1COc1ccc(C)cc1C1CC1.CCC(=O)Oc1cccc(Cl)c1COc1ccc(C)cc1C1CC1.CCC(=O)Oc1cccc(F)c1COc1ccc(C)cc1C1CC1.CCC(=O)Oc1cccc(I)c1COc1ccc(C)cc1C1CC1.CCC(=O)Oc1ccccc1COc1ccc(C)cc1C1CC1
InChIInChI=1S/C21H24O3.C20H21BrO3.C20H21ClO3.C20H21FO3.C20H21IO3.C20H22O3/c1-4-21(22)24-20-7-5-6-15(3)18(20)13-23-19-11-8-14(2)12-17(19)16-9-10-16;4*1-3-20(22)24-19-6-4-5-17(21)16(19)12-23-18-10-7-13(2)11-15(18)14-8-9-14;1-3-20(21)23-18-7-5-4-6-16(18)13-22-19-11-8-14(2)12-17(19)15-9-10-15/h5-8,11-12,16H,4,9-10,13H2,1-3H3;4*4-7,10-11,14H,3,8-9,12H2,1-2H3;4-8,11-12,15H,3,9-10,13H2,1-2H3
InChIKeyQSHJDUJXDPGXOK-UHFFFAOYSA-N
MW2133.61 g/mol
LogP31.07
Rot. Bonds36

About [3-bromo-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-iodophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate

[3-bromo-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-iodophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate (PubChem CID 160505119) has the molecular formula C121H130BrClFIO18 and a molecular weight of 2133.61 g/mol. Its IUPAC name is [3-bromo-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-iodophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-bromo-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-iodophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate
PubChem CID160505119
Molecular FormulaC121H130BrClFIO18
Molecular Weight2133.61 g/mol
Exact Mass2130.72
IUPAC Name[3-bromo-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-iodophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Br)c1COc1ccc(C)cc1C1CC1.CCC(=O)Oc1cccc(C)c1COc1ccc(C)cc1C1CC1.CCC(=O)Oc1cccc(Cl)c1COc1ccc(C)cc1C1CC1.CCC(=O)Oc1cccc(F)c1COc1ccc(C)cc1C1CC1.CCC(=O)Oc1cccc(I)c1COc1ccc(C)cc1C1CC1.CCC(=O)Oc1ccccc1COc1ccc(C)cc1C1CC1
InChIInChI=1S/C21H24O3.C20H21BrO3.C20H21ClO3.C20H21FO3.C20H21IO3.C20H22O3/c1-4-21(22)24-20-7-5-6-15(3)18(20)13-23-19-11-8-14(2)12-17(19)16-9-10-16;4*1-3-20(22)24-19-6-4-5-17(21)16(19)12-23-18-10-7-13(2)11-15(18)14-8-9-14;1-3-20(21)23-18-7-5-4-6-16(18)13-22-19-11-8-14(2)12-17(19)15-9-10-15/h5-8,11-12,16H,4,9-10,13H2,1-3H3;4*4-7,10-11,14H,3,8-9,12H2,1-2H3;4-8,11-12,15H,3,9-10,13H2,1-2H3
InChIKeyQSHJDUJXDPGXOK-UHFFFAOYSA-N
XLogP31.07
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002133.61
LogP ≤ 531.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-bromo-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-iodophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate with MolForge

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Related Compounds

[3-bromo-2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]phenyl] propanoate;[3-chloro-2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]phenyl] propanoate;[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-iodophenyl] propanoate;[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]phenyl] propanoate
CID 160511160
[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate
CID 122645858
[3-bromo-2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] methyl carbonate;[3-chloro-2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] methyl carbonate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-iodophenyl] methyl carbonate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 160898844
[3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate
CID 122649473
[2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645798
[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
CID 122645867
[2-[(2-cyclopropyl-4-ethyl-5-methylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122649884
[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122649048
[3-chloro-2-[(2-cyclopropyl-4-ethylphenoxy)methyl]phenyl] propanoate
CID 122649036
methyl N-[3-bromo-2-[(2-ethyl-4-methylphenoxy)methyl]phenyl]carbamate;methyl N-[3-chloro-2-[(2-ethyl-4-methylphenoxy)methyl]phenyl]carbamate;methyl N-[2-[(2-ethyl-4-methylphenoxy)methyl]-3-fluorophenyl]carbamate;methyl N-[2-[(2-ethyl-4-methylphenoxy)methyl]-3-iodophenyl]carbamate;methyl N-[2-[(2-ethyl-4-methylphenoxy)methyl]-3-methylphenyl]carbamate;methyl N-[2-[(2-ethyl-4-methylphenoxy)methyl]phenyl]carbamate
CID 161466064
methyl N-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate;methyl N-[3-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate
CID 158986536
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645816

Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-iodophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate?
The IUPAC name of [3-bromo-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-iodophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate (CID 160505119) is [3-bromo-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-iodophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate.
What is the SMILES notation for [3-bromo-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-iodophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate?
The canonical SMILES for [3-bromo-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-iodophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate is CCC(=O)Oc1cccc(Br)c1COc1ccc(C)cc1C1CC1.CCC(=O)Oc1cccc(C)c1COc1ccc(C)cc1C1CC1.CCC(=O)Oc1cccc(Cl)c1COc1ccc(C)cc1C1CC1.CCC(=O)Oc1cccc(F)c1COc1ccc(C)cc1C1CC1.CCC(=O)Oc1cccc(I)c1COc1ccc(C)cc1C1CC1.CCC(=O)Oc1ccccc1COc1ccc(C)cc1C1CC1.
What is the InChIKey of [3-bromo-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-iodophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate?
The InChIKey is QSHJDUJXDPGXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3.C20H21BrO3.C20H21ClO3.C20H21FO3.C20H21IO3.C20H22O3/c1-4-21(22)24-20-7-5-6-15(3)18(20)13-23-19-11-8-14(2)12-17(19)16-9-10-16;4*1-3-20(22)24-19-6-4-5-17(21)16(19)12-23-18-10-7-13(2)11-15(18)14-8-9-14;1-3-20(21)23-18-7-5-4-6-16(18)13-22-19-11-8-14(2)12-17(19)15-9-10-15/h5-8,11-12,16H,4,9-10,13H2,1-3H3;4*4-7,10-11,14H,3,8-9,12H2,1-2H3;4-8,11-12,15H,3,9-10,13H2,1-2H3.
What are the key properties of [3-bromo-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-iodophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate?
[3-bromo-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-iodophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate has a molecular weight of 2133.61 g/mol, XLogP of 31.07, 36 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-iodophenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate is sourced from PubChem (CID 160505119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).