(4-chloro-3-methylphenyl) 3-iodo-4-methoxybenzoate

C15H12ClIO3 — CID 5153696

IUPAC(4-chloro-3-methylphenyl) 3-iodo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Cl)c(C)c2)cc1I
InChIInChI=1S/C15H12ClIO3/c1-9-7-11(4-5-12(9)16)20-15(18)10-3-6-14(19-2)13(17)8-10/h3-8H,1-2H3
InChIKeyRNPGFIBYJKAELM-UHFFFAOYSA-N
MW402.62 g/mol
LogP4.48
Rot. Bonds3

About (4-chloro-3-methylphenyl) 3-iodo-4-methoxybenzoate

(4-chloro-3-methylphenyl) 3-iodo-4-methoxybenzoate (PubChem CID 5153696) has the molecular formula C15H12ClIO3 and a molecular weight of 402.62 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl) 3-iodo-4-methoxybenzoate.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl) 3-iodo-4-methoxybenzoate
PubChem CID5153696
Molecular FormulaC15H12ClIO3
Molecular Weight402.62 g/mol
Exact Mass401.95
IUPAC Name(4-chloro-3-methylphenyl) 3-iodo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Cl)c(C)c2)cc1I
InChIInChI=1S/C15H12ClIO3/c1-9-7-11(4-5-12(9)16)20-15(18)10-3-6-14(19-2)13(17)8-10/h3-8H,1-2H3
InChIKeyRNPGFIBYJKAELM-UHFFFAOYSA-N
XLogP4.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl) 3-iodo-4-methoxybenzoate
CID 23010921
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
(4-nitrophenyl) 3-iodo-4-methoxybenzoate
CID 23010931
[3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 994063
(4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)benzoate
CID 5158333
[4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate
CID 17149572
(3-chloro-4-methoxyphenyl) 4-acetylbenzoate
CID 21024683
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
(4-methylphenyl) 4-methoxy-3-methylbenzoate
CID 145312740
[3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate
CID 90331687
(4-methoxy-3-methylphenyl) 4-ethylbenzoate
CID 145123252
(3,4-dimethylphenyl) 4-chlorobenzoate
CID 723826

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl) 3-iodo-4-methoxybenzoate?
The IUPAC name of (4-chloro-3-methylphenyl) 3-iodo-4-methoxybenzoate (CID 5153696) is (4-chloro-3-methylphenyl) 3-iodo-4-methoxybenzoate.
What is the SMILES notation for (4-chloro-3-methylphenyl) 3-iodo-4-methoxybenzoate?
The canonical SMILES for (4-chloro-3-methylphenyl) 3-iodo-4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(Cl)c(C)c2)cc1I.
What is the InChIKey of (4-chloro-3-methylphenyl) 3-iodo-4-methoxybenzoate?
The InChIKey is RNPGFIBYJKAELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClIO3/c1-9-7-11(4-5-12(9)16)20-15(18)10-3-6-14(19-2)13(17)8-10/h3-8H,1-2H3.
What are the key properties of (4-chloro-3-methylphenyl) 3-iodo-4-methoxybenzoate?
(4-chloro-3-methylphenyl) 3-iodo-4-methoxybenzoate has a molecular weight of 402.62 g/mol, XLogP of 4.48, 3 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-iodo-4-methoxybenzoate is sourced from PubChem (CID 5153696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).