3-ethoxy-5-iodo-4-phenylmethoxybenzoyl chloride

C16H14ClIO3 — CID 91682355

IUPAC3-ethoxy-5-iodo-4-phenylmethoxybenzoyl chloride
SMILESCCOc1cc(C(=O)Cl)cc(I)c1OCc1ccccc1
InChIInChI=1S/C16H14ClIO3/c1-2-20-14-9-12(16(17)19)8-13(18)15(14)21-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
InChIKeyWGHWXUZJWXQRHT-UHFFFAOYSA-N
MW416.64 g/mol
LogP4.65
Rot. Bonds6

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

3-ethoxy-5-iodo-4-phenylmethoxybenzoyl chloride (PubChem CID 91682355) has the molecular formula C16H14ClIO3 and a molecular weight of 416.64 g/mol. Its IUPAC name is 3-ethoxy-5-iodo-4-phenylmethoxybenzoyl chloride.

Molecular Properties

Compound Name3-ethoxy-5-iodo-4-phenylmethoxybenzoyl chloride
PubChem CID91682355
Molecular FormulaC16H14ClIO3
Molecular Weight416.64 g/mol
Exact Mass415.97
IUPAC Name3-ethoxy-5-iodo-4-phenylmethoxybenzoyl chloride
SMILESCCOc1cc(C(=O)Cl)cc(I)c1OCc1ccccc1
InChIInChI=1S/C16H14ClIO3/c1-2-20-14-9-12(16(17)19)8-13(18)15(14)21-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
InChIKeyWGHWXUZJWXQRHT-UHFFFAOYSA-N
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.64
LogP ≤ 54.65
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

3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoyl chloride
CID 91682361
3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride
CID 91689903
3-chloro-5-ethoxy-4-phenylmethoxybenzoyl chloride
CID 91682357
4-ethoxy-3-iodo-5-phenylmethoxybenzamide
CID 1008050
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodobenzamide
CID 91682374
ethyl 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoate
CID 91682320
3,5-dichloro-4-phenylmethoxybenzoyl chloride
CID 11255525
3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride
CID 159259540
3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]benzoyl chloride
CID 91682346
3-iodo-5-methoxy-N-methyl-4-phenylmethoxybenzamide
CID 2222138
N-benzyl-3-ethoxy-5-iodo-4-propoxybenzamide
CID 3971537

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-iodo-4-phenylmethoxybenzoyl chloride?
The IUPAC name of 3-ethoxy-5-iodo-4-phenylmethoxybenzoyl chloride (CID 91682355) is 3-ethoxy-5-iodo-4-phenylmethoxybenzoyl chloride.
What is the SMILES notation for 3-ethoxy-5-iodo-4-phenylmethoxybenzoyl chloride?
The canonical SMILES for 3-ethoxy-5-iodo-4-phenylmethoxybenzoyl chloride is CCOc1cc(C(=O)Cl)cc(I)c1OCc1ccccc1.
What is the InChIKey of 3-ethoxy-5-iodo-4-phenylmethoxybenzoyl chloride?
The InChIKey is WGHWXUZJWXQRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClIO3/c1-2-20-14-9-12(16(17)19)8-13(18)15(14)21-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3.
What are the key properties of 3-ethoxy-5-iodo-4-phenylmethoxybenzoyl chloride?
3-ethoxy-5-iodo-4-phenylmethoxybenzoyl chloride has a molecular weight of 416.64 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-iodo-4-phenylmethoxybenzoyl chloride is sourced from PubChem (CID 91682355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).