methyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate

C16H13ClO4 — CID 75488137

IUPACmethyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(Cl)cc(C(=O)OC)c2)cc1
InChIInChI=1S/C16H13ClO4/c1-20-15(18)11-5-3-10(4-6-11)12-7-13(16(19)21-2)9-14(17)8-12/h3-9H,1-2H3
InChIKeyBLSXRZZJHGNFGP-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.58
Rot. Bonds3

About methyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate

methyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate (PubChem CID 75488137) has the molecular formula C16H13ClO4 and a molecular weight of 304.73 g/mol. Its IUPAC name is methyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate
PubChem CID75488137
Molecular FormulaC16H13ClO4
Molecular Weight304.73 g/mol
Exact Mass304.05
IUPAC Namemethyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(Cl)cc(C(=O)OC)c2)cc1
InChIInChI=1S/C16H13ClO4/c1-20-15(18)11-5-3-10(4-6-11)12-7-13(16(19)21-2)9-14(17)8-12/h3-9H,1-2H3
InChIKeyBLSXRZZJHGNFGP-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
methyl 3-(3,5-dichlorophenyl)-5-hydroxybenzoate
CID 146243627
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 3-(3,5-dichlorophenyl)-5-methoxybenzoate
CID 75488427
methyl 3-chloro-5-(2,5-dichlorophenyl)benzoate
CID 75488397
methyl 4-(3,4-dichlorophenyl)benzoate
CID 18526057
methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate
CID 75488414
methyl 2-phenylazulene-6-carboxylate
CID 23257786
methyl 3-(4-chlorophenyl)-5-nitrobenzoate
CID 625971
methyl 3-acetyl-5-chlorobenzoate
CID 69166843
4-[4-(3-hydroxy-5-methoxycarbonylphenyl)phenyl]benzoic acid
CID 167869556

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate?
The IUPAC name of methyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate (CID 75488137) is methyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate.
What is the SMILES notation for methyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate?
The canonical SMILES for methyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate is COC(=O)c1ccc(-c2cc(Cl)cc(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate?
The InChIKey is BLSXRZZJHGNFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO4/c1-20-15(18)11-5-3-10(4-6-11)12-7-13(16(19)21-2)9-14(17)8-12/h3-9H,1-2H3.
What are the key properties of methyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate?
methyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate has a molecular weight of 304.73 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate is sourced from PubChem (CID 75488137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).