2-chloro-N-[3-[2-cyano-3-oxo-3-(2-phenoxyanilino)prop-1-enyl]phenyl]benzamide

C29H20ClN3O3 — CID 3901956

IUPAC2-chloro-N-[3-[2-cyano-3-oxo-3-(2-phenoxyanilino)prop-1-enyl]phenyl]benzamide
SMILESN#CC(=Cc1cccc(NC(=O)c2ccccc2Cl)c1)C(=O)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C29H20ClN3O3/c30-25-14-5-4-13-24(25)29(35)32-22-10-8-9-20(18-22)17-21(19-31)28(34)33-26-15-6-7-16-27(26)36-23-11-2-1-3-12-23/h1-18H,(H,32,35)(H,33,34)
InChIKeyUZOYMLGJAMWICX-UHFFFAOYSA-N
MW493.95 g/mol
LogP6.93
Rot. Bonds7

About 2-chloro-N-[3-[2-cyano-3-oxo-3-(2-phenoxyanilino)prop-1-enyl]phenyl]benzamide

2-chloro-N-[3-[2-cyano-3-oxo-3-(2-phenoxyanilino)prop-1-enyl]phenyl]benzamide (PubChem CID 3901956) has the molecular formula C29H20ClN3O3 and a molecular weight of 493.95 g/mol. Its IUPAC name is 2-chloro-N-[3-[2-cyano-3-oxo-3-(2-phenoxyanilino)prop-1-enyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[2-cyano-3-oxo-3-(2-phenoxyanilino)prop-1-enyl]phenyl]benzamide
PubChem CID3901956
Molecular FormulaC29H20ClN3O3
Molecular Weight493.95 g/mol
Exact Mass493.12
IUPAC Name2-chloro-N-[3-[2-cyano-3-oxo-3-(2-phenoxyanilino)prop-1-enyl]phenyl]benzamide
SMILESN#CC(=Cc1cccc(NC(=O)c2ccccc2Cl)c1)C(=O)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C29H20ClN3O3/c30-25-14-5-4-13-24(25)29(35)32-22-10-8-9-20(18-22)17-21(19-31)28(34)33-26-15-6-7-16-27(26)36-23-11-2-1-3-12-23/h1-18H,(H,32,35)(H,33,34)
InChIKeyUZOYMLGJAMWICX-UHFFFAOYSA-N
XLogP6.93
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.95
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide
CID 27114950
(Z)-3-(3-bromophenyl)-2-cyano-N-(2-phenoxyphenyl)prop-2-enamide
CID 2477044
2-chloro-N-[3-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl]benzamide
CID 7911600
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 2097168
2-chloro-N-[3-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]phenyl]benzamide
CID 7911899
2-chloro-N-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl]benzamide
CID 7911773
(Z)-2-cyano-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 124656696
(E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 9353317
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 7801439
N-(2-chlorophenyl)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 5110789
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 124646626
2-chloro-N-[3-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]phenyl]benzamide
CID 7912001

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[2-cyano-3-oxo-3-(2-phenoxyanilino)prop-1-enyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[2-cyano-3-oxo-3-(2-phenoxyanilino)prop-1-enyl]phenyl]benzamide (CID 3901956) is 2-chloro-N-[3-[2-cyano-3-oxo-3-(2-phenoxyanilino)prop-1-enyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[2-cyano-3-oxo-3-(2-phenoxyanilino)prop-1-enyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[2-cyano-3-oxo-3-(2-phenoxyanilino)prop-1-enyl]phenyl]benzamide is N#CC(=Cc1cccc(NC(=O)c2ccccc2Cl)c1)C(=O)Nc1ccccc1Oc1ccccc1.
What is the InChIKey of 2-chloro-N-[3-[2-cyano-3-oxo-3-(2-phenoxyanilino)prop-1-enyl]phenyl]benzamide?
The InChIKey is UZOYMLGJAMWICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClN3O3/c30-25-14-5-4-13-24(25)29(35)32-22-10-8-9-20(18-22)17-21(19-31)28(34)33-26-15-6-7-16-27(26)36-23-11-2-1-3-12-23/h1-18H,(H,32,35)(H,33,34).
What are the key properties of 2-chloro-N-[3-[2-cyano-3-oxo-3-(2-phenoxyanilino)prop-1-enyl]phenyl]benzamide?
2-chloro-N-[3-[2-cyano-3-oxo-3-(2-phenoxyanilino)prop-1-enyl]phenyl]benzamide has a molecular weight of 493.95 g/mol, XLogP of 6.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[2-cyano-3-oxo-3-(2-phenoxyanilino)prop-1-enyl]phenyl]benzamide is sourced from PubChem (CID 3901956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).