(4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)propanoate

C17H17ClO3 — CID 19221088

IUPAC(4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)Oc2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C17H17ClO3/c1-12-11-15(8-9-16(12)18)21-17(19)10-5-13-3-6-14(20-2)7-4-13/h3-4,6-9,11H,5,10H2,1-2H3
InChIKeyDTPJVRGJOGJUIH-UHFFFAOYSA-N
MW304.77 g/mol
LogP4.20
Rot. Bonds5

About (4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)propanoate

(4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)propanoate (PubChem CID 19221088) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)propanoate
PubChem CID19221088
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Name(4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)Oc2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C17H17ClO3/c1-12-11-15(8-9-16(12)18)21-17(19)10-5-13-3-6-14(20-2)7-4-13/h3-4,6-9,11H,5,10H2,1-2H3
InChIKeyDTPJVRGJOGJUIH-UHFFFAOYSA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 54.20
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

(4-ethylphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221076
(4-chloro-3-methylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate
CID 2071877
(2-methyl-6-oxopyran-4-yl) 3-(4-methoxyphenyl)propanoate
CID 67979101
4-O-(4-chloro-2-methoxyphenyl) 1-O-(4-chloro-3-methylphenyl) butanedioate
CID 91736040
(3,4-dimethylphenyl) 3-phenylpropanoate
CID 733835
1-(2-chloro-4-methylphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 106864975
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
(4-propylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 19179045
(4-chloro-3-methylphenyl) 2-phenylacetate
CID 962569
(4-chloro-3-methylphenyl) 2-(4-ethylphenoxy)acetate
CID 19178993
1-O-(4-chloro-3-methylphenyl) 4-O-[4-chloro-3-(trifluoromethyl)phenyl] butanedioate
CID 118592961
6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate
CID 91704904

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)propanoate?
The IUPAC name of (4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)propanoate (CID 19221088) is (4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for (4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for (4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)propanoate is COc1ccc(CCC(=O)Oc2ccc(Cl)c(C)c2)cc1.
What is the InChIKey of (4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)propanoate?
The InChIKey is DTPJVRGJOGJUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-12-11-15(8-9-16(12)18)21-17(19)10-5-13-3-6-14(20-2)7-4-13/h3-4,6-9,11H,5,10H2,1-2H3.
What are the key properties of (4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)propanoate?
(4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)propanoate has a molecular weight of 304.77 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 19221088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).