[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate

C20H21ClO3 — CID 122645858

IUPAC[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Cl)c1COc1ccc(C)cc1C1CC1
InChIInChI=1S/C20H21ClO3/c1-3-20(22)24-19-6-4-5-17(21)16(19)12-23-18-10-7-13(2)11-15(18)14-8-9-14/h4-7,10-11,14H,3,8-9,12H2,1-2H3
InChIKeyGWKZSDYXOMXKIU-UHFFFAOYSA-N
MW344.84 g/mol
LogP5.42
Rot. Bonds6

About [3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate

[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate (PubChem CID 122645858) has the molecular formula C20H21ClO3 and a molecular weight of 344.84 g/mol. Its IUPAC name is [3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate
PubChem CID122645858
Molecular FormulaC20H21ClO3
Molecular Weight344.84 g/mol
Exact Mass344.12
IUPAC Name[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Cl)c1COc1ccc(C)cc1C1CC1
InChIInChI=1S/C20H21ClO3/c1-3-20(22)24-19-6-4-5-17(21)16(19)12-23-18-10-7-13(2)11-15(18)14-8-9-14/h4-7,10-11,14H,3,8-9,12H2,1-2H3
InChIKeyGWKZSDYXOMXKIU-UHFFFAOYSA-N
XLogP5.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.84
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-2-[(2-cyclopropyl-4-ethylphenoxy)methyl]phenyl] propanoate
CID 122649036
[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
CID 122645867
[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
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
CID 122646138
[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122649048
[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122626838
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649991
[3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate
CID 122649473
[2-[(2-cyclopropyl-4-ethyl-5-methylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122649884
[3-fluoro-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate
CID 122645778
[2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645798
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645816

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate?
The IUPAC name of [3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate (CID 122645858) is [3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate.
What is the SMILES notation for [3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate?
The canonical SMILES for [3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate is CCC(=O)Oc1cccc(Cl)c1COc1ccc(C)cc1C1CC1.
What is the InChIKey of [3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate?
The InChIKey is GWKZSDYXOMXKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO3/c1-3-20(22)24-19-6-4-5-17(21)16(19)12-23-18-10-7-13(2)11-15(18)14-8-9-14/h4-7,10-11,14H,3,8-9,12H2,1-2H3.
What are the key properties of [3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate?
[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate has a molecular weight of 344.84 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate is sourced from PubChem (CID 122645858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).