3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride

C15H12ClIO3 — CID 91689903

IUPAC3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride
SMILESCOc1cc(C(=O)Cl)cc(I)c1OCc1ccccc1
InChIInChI=1S/C15H12ClIO3/c1-19-13-8-11(15(16)18)7-12(17)14(13)20-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyKBJYDJAAFVLHIR-UHFFFAOYSA-N
MW402.62 g/mol
LogP4.26
Rot. Bonds5

About 3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride

3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride (PubChem CID 91689903) has the molecular formula C15H12ClIO3 and a molecular weight of 402.62 g/mol. Its IUPAC name is 3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride.

Molecular Properties

Compound Name3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride
PubChem CID91689903
Molecular FormulaC15H12ClIO3
Molecular Weight402.62 g/mol
Exact Mass401.95
IUPAC Name3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride
SMILESCOc1cc(C(=O)Cl)cc(I)c1OCc1ccccc1
InChIInChI=1S/C15H12ClIO3/c1-19-13-8-11(15(16)18)7-12(17)14(13)20-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyKBJYDJAAFVLHIR-UHFFFAOYSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
3-ethoxy-5-iodo-4-phenylmethoxybenzoyl chloride
CID 91682355
3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride
CID 159259540
3-iodo-5-methoxy-N-methyl-4-phenylmethoxybenzamide
CID 2222138
3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 53401732
4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoic acid
CID 91683343
3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoyl chloride
CID 91682361
3,5-dichloro-4-phenylmethoxybenzoyl chloride
CID 11255525
1-iodo-4,5-dimethoxy-3-methyl-2-phenylmethoxybenzene
CID 11143485
3-methoxy-2-phenylmethoxybenzoyl chloride
CID 22736875
3-chloro-5-ethoxy-4-phenylmethoxybenzoyl chloride
CID 91682357
4-ethoxy-3-iodo-5-phenylmethoxybenzamide
CID 1008050

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride?
The IUPAC name of 3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride (CID 91689903) is 3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride.
What is the SMILES notation for 3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride?
The canonical SMILES for 3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride is COc1cc(C(=O)Cl)cc(I)c1OCc1ccccc1.
What is the InChIKey of 3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride?
The InChIKey is KBJYDJAAFVLHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClIO3/c1-19-13-8-11(15(16)18)7-12(17)14(13)20-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of 3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride?
3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride has a molecular weight of 402.62 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride is sourced from PubChem (CID 91689903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).