[4-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] benzoate

C23H15IN2O3 — CID 4271728

IUPAC[4-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] benzoate
SMILESN#CC(=Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C23H15IN2O3/c24-19-8-10-20(11-9-19)26-22(27)18(15-25)14-16-6-12-21(13-7-16)29-23(28)17-4-2-1-3-5-17/h1-14H,(H,26,27)
InChIKeyNUTUFLWNQXHQJH-UHFFFAOYSA-N
MW494.29 g/mol
LogP5.06
Rot. Bonds5

About [4-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] benzoate

[4-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] benzoate (PubChem CID 4271728) has the molecular formula C23H15IN2O3 and a molecular weight of 494.29 g/mol. Its IUPAC name is [4-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] benzoate
PubChem CID4271728
Molecular FormulaC23H15IN2O3
Molecular Weight494.29 g/mol
Exact Mass494.01
IUPAC Name[4-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] benzoate
SMILESN#CC(=Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C23H15IN2O3/c24-19-8-10-20(11-9-19)26-22(27)18(15-25)14-16-6-12-21(13-7-16)29-23(28)17-4-2-1-3-5-17/h1-14H,(H,26,27)
InChIKeyNUTUFLWNQXHQJH-UHFFFAOYSA-N
XLogP5.06
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.29
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 1186987
(E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19168661
[4-[(Z)-2-cyano-3-(4-cyanoanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 1187005
[4-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 4637257
[4-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methylbenzoate
CID 1070909
[4-[2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate
CID 3137911
4-[[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912222
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484
[4-[2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 4581544
[4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126075966
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2435483
(Z)-2-cyano-N,3-bis(4-hydroxyphenyl)prop-2-enamide
CID 869414

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] benzoate?
The IUPAC name of [4-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] benzoate (CID 4271728) is [4-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] benzoate.
What is the SMILES notation for [4-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] benzoate?
The canonical SMILES for [4-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] benzoate is N#CC(=Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(I)cc1.
What is the InChIKey of [4-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] benzoate?
The InChIKey is NUTUFLWNQXHQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15IN2O3/c24-19-8-10-20(11-9-19)26-22(27)18(15-25)14-16-6-12-21(13-7-16)29-23(28)17-4-2-1-3-5-17/h1-14H,(H,26,27).
What are the key properties of [4-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] benzoate?
[4-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] benzoate has a molecular weight of 494.29 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] benzoate is sourced from PubChem (CID 4271728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).