2-chloro-N-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl]benzamide

C22H16ClN3O3 — CID 7911773

IUPAC2-chloro-N-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl]benzamide
SMILESN#C/C(=C\c1cccc(NC(=O)c2ccccc2Cl)c1)C(=O)NCc1ccco1
InChIInChI=1S/C22H16ClN3O3/c23-20-9-2-1-8-19(20)22(28)26-17-6-3-5-15(12-17)11-16(13-24)21(27)25-14-18-7-4-10-29-18/h1-12H,14H2,(H,25,27)(H,26,28)/b16-11+
InChIKeyXOJKZAMGDYTUPX-LFIBNONCSA-N
MW405.84 g/mol
LogP4.41
Rot. Bonds6

About 2-chloro-N-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl]benzamide

2-chloro-N-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl]benzamide (PubChem CID 7911773) has the molecular formula C22H16ClN3O3 and a molecular weight of 405.84 g/mol. Its IUPAC name is 2-chloro-N-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl]benzamide
PubChem CID7911773
Molecular FormulaC22H16ClN3O3
Molecular Weight405.84 g/mol
Exact Mass405.09
IUPAC Name2-chloro-N-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl]benzamide
SMILESN#C/C(=C\c1cccc(NC(=O)c2ccccc2Cl)c1)C(=O)NCc1ccco1
InChIInChI=1S/C22H16ClN3O3/c23-20-9-2-1-8-19(20)22(28)26-17-6-3-5-15(12-17)11-16(13-24)21(27)25-14-18-7-4-10-29-18/h1-12H,14H2,(H,25,27)(H,26,28)/b16-11+
InChIKeyXOJKZAMGDYTUPX-LFIBNONCSA-N
XLogP4.41
TPSA95.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 54.41
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)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]phenyl]benzamide
CID 7912001
2-chloro-N-[3-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]phenyl]benzamide
CID 7911899
(E)-2-cyano-N-(furan-2-ylmethyl)-3-naphthalen-2-ylprop-2-enamide
CID 7480965
2-chloro-N-[3-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl]benzamide
CID 7911600
(E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 6520736
2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3976690
2-chloro-N-[3-[(E)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenyl]benzamide
CID 27114950
2-cyano-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 789481
2-chloro-N-[3-[2-cyano-3-oxo-3-(2-phenoxyanilino)prop-1-enyl]phenyl]benzamide
CID 3901956
(Z)-2-cyano-3-(3,4-dichloroanilino)-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863270
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863279
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 9353188

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl]benzamide (CID 7911773) is 2-chloro-N-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl]benzamide is N#C/C(=C\c1cccc(NC(=O)c2ccccc2Cl)c1)C(=O)NCc1ccco1.
What is the InChIKey of 2-chloro-N-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl]benzamide?
The InChIKey is XOJKZAMGDYTUPX-LFIBNONCSA-N. The full InChI is InChI=1S/C22H16ClN3O3/c23-20-9-2-1-8-19(20)22(28)26-17-6-3-5-15(12-17)11-16(13-24)21(27)25-14-18-7-4-10-29-18/h1-12H,14H2,(H,25,27)(H,26,28)/b16-11+.
What are the key properties of 2-chloro-N-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl]benzamide?
2-chloro-N-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl]benzamide has a molecular weight of 405.84 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl]benzamide is sourced from PubChem (CID 7911773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).