4-chloro-N-[(Z)-1-(2-methyl-2H-chromen-3-yl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide

C23H21ClN2O3 — CID 19260541

IUPAC4-chloro-N-[(Z)-1-(2-methyl-2H-chromen-3-yl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
SMILESC=CCNC(=O)/C(=C/C1=Cc2ccccc2OC1C)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN2O3/c1-3-12-25-23(28)20(26-22(27)16-8-10-19(24)11-9-16)14-18-13-17-6-4-5-7-21(17)29-15(18)2/h3-11,13-15H,1,12H2,2H3,(H,25,28)(H,26,27)/b20-14-
InChIKeyBEJIEXRRSYBZCT-ZHZULCJRSA-N
MW408.89 g/mol
LogP4.12
Rot. Bonds6

About 4-chloro-N-[(Z)-1-(2-methyl-2H-chromen-3-yl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide

4-chloro-N-[(Z)-1-(2-methyl-2H-chromen-3-yl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide (PubChem CID 19260541) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is 4-chloro-N-[(Z)-1-(2-methyl-2H-chromen-3-yl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(Z)-1-(2-methyl-2H-chromen-3-yl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
PubChem CID19260541
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Name4-chloro-N-[(Z)-1-(2-methyl-2H-chromen-3-yl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
SMILESC=CCNC(=O)/C(=C/C1=Cc2ccccc2OC1C)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN2O3/c1-3-12-25-23(28)20(26-22(27)16-8-10-19(24)11-9-16)14-18-13-17-6-4-5-7-21(17)29-15(18)2/h3-11,13-15H,1,12H2,2H3,(H,25,28)(H,26,27)/b20-14-
InChIKeyBEJIEXRRSYBZCT-ZHZULCJRSA-N
XLogP4.12
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(benzylamino)-1-(2-methyl-2H-chromen-3-yl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide
CID 2892258
4-chloro-N-[(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 98131885
4-methyl-N-[(E)-1-[(2R)-2-methyl-2H-chromen-3-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 98464230
N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]-4-nitrobenzamide
CID 7024748
N-[1-[4-(dimethylamino)phenyl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
CID 3093528
N-[(Z)-1-naphthalen-1-yl-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
CID 20834582
(E)-2-cyano-3-(2-phenyl-2H-chromen-3-yl)-N-prop-2-enylprop-2-enamide
CID 6527824
N-[3-oxo-3-(prop-2-enylamino)-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide
CID 78414565
(E)-2-cyano-3-[(2R)-2-methyl-2H-chromen-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 749229
N-[3-(tert-butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 131865656
N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 4553025
N-[(E)-3-(4-chloroanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2274338

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(Z)-1-(2-methyl-2H-chromen-3-yl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(Z)-1-(2-methyl-2H-chromen-3-yl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide (CID 19260541) is 4-chloro-N-[(Z)-1-(2-methyl-2H-chromen-3-yl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(Z)-1-(2-methyl-2H-chromen-3-yl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(Z)-1-(2-methyl-2H-chromen-3-yl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide is C=CCNC(=O)/C(=C/C1=Cc2ccccc2OC1C)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(Z)-1-(2-methyl-2H-chromen-3-yl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide?
The InChIKey is BEJIEXRRSYBZCT-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-3-12-25-23(28)20(26-22(27)16-8-10-19(24)11-9-16)14-18-13-17-6-4-5-7-21(17)29-15(18)2/h3-11,13-15H,1,12H2,2H3,(H,25,28)(H,26,27)/b20-14-.
What are the key properties of 4-chloro-N-[(Z)-1-(2-methyl-2H-chromen-3-yl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide?
4-chloro-N-[(Z)-1-(2-methyl-2H-chromen-3-yl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide has a molecular weight of 408.89 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(Z)-1-(2-methyl-2H-chromen-3-yl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19260541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).