3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoyl chloride

C17H16ClIO3 — CID 91682361

IUPAC3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoyl chloride
SMILESCCOc1cc(C(=O)Cl)cc(I)c1OCc1ccc(C)cc1
InChIInChI=1S/C17H16ClIO3/c1-3-21-15-9-13(17(18)20)8-14(19)16(15)22-10-12-6-4-11(2)5-7-12/h4-9H,3,10H2,1-2H3
InChIKeyKYBGQKNTNTXEPV-UHFFFAOYSA-N
MW430.67 g/mol
LogP4.96
Rot. Bonds6

About 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoyl chloride

3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoyl chloride (PubChem CID 91682361) has the molecular formula C17H16ClIO3 and a molecular weight of 430.67 g/mol. Its IUPAC name is 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoyl chloride.

Molecular Properties

Compound Name3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoyl chloride
PubChem CID91682361
Molecular FormulaC17H16ClIO3
Molecular Weight430.67 g/mol
Exact Mass429.98
IUPAC Name3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoyl chloride
SMILESCCOc1cc(C(=O)Cl)cc(I)c1OCc1ccc(C)cc1
InChIInChI=1S/C17H16ClIO3/c1-3-21-15-9-13(17(18)20)8-14(19)16(15)22-10-12-6-4-11(2)5-7-12/h4-9H,3,10H2,1-2H3
InChIKeyKYBGQKNTNTXEPV-UHFFFAOYSA-N
XLogP4.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.67
LogP ≤ 54.96
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-phenylmethoxybenzoyl chloride
CID 91682355
ethyl 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoate
CID 91682320
4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodobenzamide
CID 91682374
3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride
CID 91689903
3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]benzoyl chloride
CID 91682346
3-chloro-5-ethoxy-4-phenylmethoxybenzoyl chloride
CID 91682357
N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126124383
N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126127038
4-ethoxy-3-iodo-5-phenylmethoxybenzamide
CID 1008050
N-[(5Z)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126032322
ethyl 2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126060860
N-(3,4-dimethylphenyl)-1-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methanimine
CID 126224516

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoyl chloride?
The IUPAC name of 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoyl chloride (CID 91682361) is 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoyl chloride.
What is the SMILES notation for 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoyl chloride?
The canonical SMILES for 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoyl chloride is CCOc1cc(C(=O)Cl)cc(I)c1OCc1ccc(C)cc1.
What is the InChIKey of 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoyl chloride?
The InChIKey is KYBGQKNTNTXEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClIO3/c1-3-21-15-9-13(17(18)20)8-14(19)16(15)22-10-12-6-4-11(2)5-7-12/h4-9H,3,10H2,1-2H3.
What are the key properties of 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoyl chloride?
3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoyl chloride has a molecular weight of 430.67 g/mol, XLogP of 4.96, 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-[(4-methylphenyl)methoxy]benzoyl chloride is sourced from PubChem (CID 91682361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).