(4-acetamidophenyl) 4-iodobenzoate

C15H12INO3 — CID 51152655

IUPAC(4-acetamidophenyl) 4-iodobenzoate
SMILESCC(=O)Nc1ccc(OC(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C15H12INO3/c1-10(18)17-13-6-8-14(9-7-13)20-15(19)11-2-4-12(16)5-3-11/h2-9H,1H3,(H,17,18)
InChIKeyIOGFRKKIGPSZDQ-UHFFFAOYSA-N
MW381.17 g/mol
LogP3.47
Rot. Bonds3

About (4-acetamidophenyl) 4-iodobenzoate

(4-acetamidophenyl) 4-iodobenzoate (PubChem CID 51152655) has the molecular formula C15H12INO3 and a molecular weight of 381.17 g/mol. Its IUPAC name is (4-acetamidophenyl) 4-iodobenzoate.

Molecular Properties

Compound Name(4-acetamidophenyl) 4-iodobenzoate
PubChem CID51152655
Molecular FormulaC15H12INO3
Molecular Weight381.17 g/mol
Exact Mass380.99
IUPAC Name(4-acetamidophenyl) 4-iodobenzoate
SMILESCC(=O)Nc1ccc(OC(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C15H12INO3/c1-10(18)17-13-6-8-14(9-7-13)20-15(19)11-2-4-12(16)5-3-11/h2-9H,1H3,(H,17,18)
InChIKeyIOGFRKKIGPSZDQ-UHFFFAOYSA-N
XLogP3.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.17
LogP ≤ 53.47
H-Bond Donors ≤ 51
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-methoxycarbonylphenyl) 4-acetamidobenzoate
CID 7761360
(4-acetamidophenyl) 4-chlorobenzoate
CID 586902
(3,4-dimethylphenyl) 4-acetamidobenzoate
CID 4010192
N-(4-iodophenyl)acetamide
CID 12147
N-[4-(4-iodobenzoyl)phenyl]acetamide
CID 43337938
[4-(4-acetamidophenoxy)carbonylphenyl]-(diaminomethylidene)azanium chloride
CID 135481885
[2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate
CID 2505523
(4-methylphenyl) 4-[(4-methylbenzoyl)amino]benzoate
CID 71408981
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-methoxycarbonyloxybenzoate
CID 54385395
bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate
CID 168866198
bis(4-acetamidophenyl) propanedioate
CID 58435595
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 2505187

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 4-iodobenzoate?
The IUPAC name of (4-acetamidophenyl) 4-iodobenzoate (CID 51152655) is (4-acetamidophenyl) 4-iodobenzoate.
What is the SMILES notation for (4-acetamidophenyl) 4-iodobenzoate?
The canonical SMILES for (4-acetamidophenyl) 4-iodobenzoate is CC(=O)Nc1ccc(OC(=O)c2ccc(I)cc2)cc1.
What is the InChIKey of (4-acetamidophenyl) 4-iodobenzoate?
The InChIKey is IOGFRKKIGPSZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12INO3/c1-10(18)17-13-6-8-14(9-7-13)20-15(19)11-2-4-12(16)5-3-11/h2-9H,1H3,(H,17,18).
What are the key properties of (4-acetamidophenyl) 4-iodobenzoate?
(4-acetamidophenyl) 4-iodobenzoate has a molecular weight of 381.17 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 4-iodobenzoate is sourced from PubChem (CID 51152655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).