(E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

C22H19ClN2O3 — CID 24516163

IUPAC(E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)Nc1ccccc1N1CCCC1=O
InChIInChI=1S/C22H19ClN2O3/c23-17-8-9-20-16(13-17)12-15(14-28-20)7-10-21(26)24-18-4-1-2-5-19(18)25-11-3-6-22(25)27/h1-2,4-5,7-10,12-13H,3,6,11,14H2,(H,24,26)/b10-7+
InChIKeyDCTKOTLVAFRVNM-JXMROGBWSA-N
MW394.86 g/mol
LogP4.44
Rot. Bonds4

About (E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

(E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (PubChem CID 24516163) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is (E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
PubChem CID24516163
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC Name(E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)Nc1ccccc1N1CCCC1=O
InChIInChI=1S/C22H19ClN2O3/c23-17-8-9-20-16(13-17)12-15(14-28-20)7-10-21(26)24-18-4-1-2-5-19(18)25-11-3-6-22(25)27/h1-2,4-5,7-10,12-13H,3,6,11,14H2,(H,24,26)/b10-7+
InChIKeyDCTKOTLVAFRVNM-JXMROGBWSA-N
XLogP4.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]benzamide
CID 9399460
[4-(2-oxopyrrolidin-1-yl)phenyl] (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate
CID 134025049
(E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 55795367
2-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 134025055
(E)-N-(2-acetamido-5-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-enamide
CID 60621212
2,5-dichloro-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 26709772
(E)-N-(3-chlorophenyl)-3-(2H-chromen-3-yl)prop-2-enamide
CID 7465060
4-chloro-2-fluoro-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 17499343
(E)-3-(3-fluorophenyl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26955361
(E)-3-(6-chloro-2H-chromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 26719417
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-fluorophenyl)prop-2-en-1-one
CID 46192447
(E)-1-(2-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one
CID 46192581

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (CID 24516163) is (E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is O=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)Nc1ccccc1N1CCCC1=O.
What is the InChIKey of (E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is DCTKOTLVAFRVNM-JXMROGBWSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c23-17-8-9-20-16(13-17)12-15(14-28-20)7-10-21(26)24-18-4-1-2-5-19(18)25-11-3-6-22(25)27/h1-2,4-5,7-10,12-13H,3,6,11,14H2,(H,24,26)/b10-7+.
What are the key properties of (E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
(E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 394.86 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 24516163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).