propyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(propyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate)

C121H142BrClO18 — CID 160958267

IUPACpropyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(propyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate)
SMILESCCCOC(=O)c1cccc(Br)c1COc1ccc(C)cc1C.CCCOC(=O)c1cccc(C)c1COc1ccc(C)cc1C.CCCOC(=O)c1cccc(C)c1COc1ccc(C)cc1C.CCCOC(=O)c1cccc(C2CC2)c1COc1ccc(C)cc1C.CCCOC(=O)c1cccc(CC)c1COc1ccc(C)cc1C.CCCOC(=O)c1cccc(Cl)c1COc1ccc(C)cc1C
InChIInChI=1S/C22H26O3.C21H26O3.2C20H24O3.C19H21BrO3.C19H21ClO3/c1-4-12-24-22(23)19-7-5-6-18(17-9-10-17)20(19)14-25-21-11-8-15(2)13-16(21)3;1-5-12-23-21(22)18-9-7-8-17(6-2)19(18)14-24-20-11-10-15(3)13-16(20)4;2*1-5-11-22-20(21)17-8-6-7-15(3)18(17)13-23-19-10-9-14(2)12-16(19)4;2*1-4-10-22-19(21)15-6-5-7-17(20)16(15)12-23-18-9-8-13(2)11-14(18)3/h5-8,11,13,17H,4,9-10,12,14H2,1-3H3;7-11,13H,5-6,12,14H2,1-4H3;2*6-10,12H,5,11,13H2,1-4H3;2*5-9,11H,4,10,12H2,1-3H3
InChIKeySWRILKMCLJLYGR-UHFFFAOYSA-N
MW1999.81 g/mol
LogP30.17
Rot. Bonds38

About propyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(propyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate)

propyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(propyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate) (PubChem CID 160958267) has the molecular formula C121H142BrClO18 and a molecular weight of 1999.81 g/mol. Its IUPAC name is propyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(propyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate).

Molecular Properties

Compound Namepropyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(propyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate)
PubChem CID160958267
Molecular FormulaC121H142BrClO18
Molecular Weight1999.81 g/mol
Exact Mass1996.91
IUPAC Namepropyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(propyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate)
SMILESCCCOC(=O)c1cccc(Br)c1COc1ccc(C)cc1C.CCCOC(=O)c1cccc(C)c1COc1ccc(C)cc1C.CCCOC(=O)c1cccc(C)c1COc1ccc(C)cc1C.CCCOC(=O)c1cccc(C2CC2)c1COc1ccc(C)cc1C.CCCOC(=O)c1cccc(CC)c1COc1ccc(C)cc1C.CCCOC(=O)c1cccc(Cl)c1COc1ccc(C)cc1C
InChIInChI=1S/C22H26O3.C21H26O3.2C20H24O3.C19H21BrO3.C19H21ClO3/c1-4-12-24-22(23)19-7-5-6-18(17-9-10-17)20(19)14-25-21-11-8-15(2)13-16(21)3;1-5-12-23-21(22)18-9-7-8-17(6-2)19(18)14-24-20-11-10-15(3)13-16(20)4;2*1-5-11-22-20(21)17-8-6-7-15(3)18(17)13-23-19-10-9-14(2)12-16(19)4;2*1-4-10-22-19(21)15-6-5-7-17(20)16(15)12-23-18-9-8-13(2)11-14(18)3/h5-8,11,13,17H,4,9-10,12,14H2,1-3H3;7-11,13H,5-6,12,14H2,1-4H3;2*6-10,12H,5,11,13H2,1-4H3;2*5-9,11H,4,10,12H2,1-3H3
InChIKeySWRILKMCLJLYGR-UHFFFAOYSA-N
XLogP30.17
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds38
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001999.81
LogP ≤ 530.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze propyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(propyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate) with MolForge

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Related Compounds

ethyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(ethyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate)
CID 160725472
3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoic acid;2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoic acid;bis(2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoic acid)
CID 159119511
3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride;3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride;3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride;3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride;bis(3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride)
CID 159284402
ethyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate
CID 121367560
methyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate
CID 121367539
propyl 3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoate
CID 121367617
propyl 3-chloro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
CID 121367634
methyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate
CID 121367533
methyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate
CID 121367532
2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzamide
CID 118244198
methyl N-[3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-ethylphenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]carbamate;bis(methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl]carbamate)
CID 161276136
1-[2-bromo-6-[(2,4-dimethylphenoxy)methyl]phenyl]-3-methylurea;1-[2-chloro-6-[(2,4-dimethylphenoxy)methyl]phenyl]-3-methylurea;1-[2-cyclopropyl-6-[(2,4-dimethylphenoxy)methyl]phenyl]-3-methylurea;1-[2-[(2,4-dimethylphenoxy)methyl]-6-ethylphenyl]-3-methylurea;1-[2-[(2,4-dimethylphenoxy)methyl]-6-fluorophenyl]-3-methylurea;1-[2-[(2,4-dimethylphenoxy)methyl]-6-iodophenyl]-3-methylurea;1-[2-[(2,4-dimethylphenoxy)methyl]-6-methylphenyl]-3-methylurea;methane
CID 158130313

Frequently Asked Questions

What is the IUPAC name of propyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(propyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate)?
The IUPAC name of propyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(propyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate) (CID 160958267) is propyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(propyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate).
What is the SMILES notation for propyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(propyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate)?
The canonical SMILES for propyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(propyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate) is CCCOC(=O)c1cccc(Br)c1COc1ccc(C)cc1C.CCCOC(=O)c1cccc(C)c1COc1ccc(C)cc1C.CCCOC(=O)c1cccc(C)c1COc1ccc(C)cc1C.CCCOC(=O)c1cccc(C2CC2)c1COc1ccc(C)cc1C.CCCOC(=O)c1cccc(CC)c1COc1ccc(C)cc1C.CCCOC(=O)c1cccc(Cl)c1COc1ccc(C)cc1C.
What is the InChIKey of propyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(propyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate)?
The InChIKey is SWRILKMCLJLYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3.C21H26O3.2C20H24O3.C19H21BrO3.C19H21ClO3/c1-4-12-24-22(23)19-7-5-6-18(17-9-10-17)20(19)14-25-21-11-8-15(2)13-16(21)3;1-5-12-23-21(22)18-9-7-8-17(6-2)19(18)14-24-20-11-10-15(3)13-16(20)4;2*1-5-11-22-20(21)17-8-6-7-15(3)18(17)13-23-19-10-9-14(2)12-16(19)4;2*1-4-10-22-19(21)15-6-5-7-17(20)16(15)12-23-18-9-8-13(2)11-14(18)3/h5-8,11,13,17H,4,9-10,12,14H2,1-3H3;7-11,13H,5-6,12,14H2,1-4H3;2*6-10,12H,5,11,13H2,1-4H3;2*5-9,11H,4,10,12H2,1-3H3.
What are the key properties of propyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(propyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate)?
propyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(propyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate) has a molecular weight of 1999.81 g/mol, XLogP of 30.17, 38 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(propyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate) is sourced from PubChem (CID 160958267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).