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

C21H17ClO3 — CID 5158333

IUPAC(4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)benzoate
SMILESCOc1ccc(-c2cccc(C(=O)Oc3ccc(Cl)c(C)c3)c2)cc1
InChIInChI=1S/C21H17ClO3/c1-14-12-19(10-11-20(14)22)25-21(23)17-5-3-4-16(13-17)15-6-8-18(24-2)9-7-15/h3-13H,1-2H3
InChIKeyNTLLWVWIEQDDDM-UHFFFAOYSA-N
MW352.82 g/mol
LogP5.54
Rot. Bonds4

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

(4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)benzoate (PubChem CID 5158333) has the molecular formula C21H17ClO3 and a molecular weight of 352.82 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)benzoate.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)benzoate
PubChem CID5158333
Molecular FormulaC21H17ClO3
Molecular Weight352.82 g/mol
Exact Mass352.09
IUPAC Name(4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)benzoate
SMILESCOc1ccc(-c2cccc(C(=O)Oc3ccc(Cl)c(C)c3)c2)cc1
InChIInChI=1S/C21H17ClO3/c1-14-12-19(10-11-20(14)22)25-21(23)17-5-3-4-16(13-17)15-6-8-18(24-2)9-7-15/h3-13H,1-2H3
InChIKeyNTLLWVWIEQDDDM-UHFFFAOYSA-N
XLogP5.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.82
LogP ≤ 55.54
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-chloro-3-methylphenyl) 3-iodo-4-methoxybenzoate
CID 5153696
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
(4-fluorophenyl) 3-(4-acetyloxyphenyl)benzoate
CID 2339044
3-O-(4-chloro-3-methylphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
CID 91736972
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
quinolin-8-yl 3-(4-methoxyphenyl)benzoate
CID 5158334
(4-phenylphenyl) 3-chlorobenzoate
CID 7313882
3-(4-methoxy-2,6-dimethylphenyl)benzoyl chloride
CID 87835079
(4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221088
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764
1-chloro-4-methoxy-2-methylbenzene;ethane
CID 143988962
[3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate
CID 90331687

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)benzoate?
The IUPAC name of (4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)benzoate (CID 5158333) is (4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)benzoate.
What is the SMILES notation for (4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)benzoate?
The canonical SMILES for (4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)benzoate is COc1ccc(-c2cccc(C(=O)Oc3ccc(Cl)c(C)c3)c2)cc1.
What is the InChIKey of (4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)benzoate?
The InChIKey is NTLLWVWIEQDDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO3/c1-14-12-19(10-11-20(14)22)25-21(23)17-5-3-4-16(13-17)15-6-8-18(24-2)9-7-15/h3-13H,1-2H3.
What are the key properties of (4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)benzoate?
(4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)benzoate has a molecular weight of 352.82 g/mol, XLogP of 5.54, 4 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)benzoate is sourced from PubChem (CID 5158333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).