[4-(2-oxopyrrolidin-1-yl)phenyl] (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate

C22H18ClNO4 — CID 134025049

IUPAC[4-(2-oxopyrrolidin-1-yl)phenyl] (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate
SMILESO=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)Oc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C22H18ClNO4/c23-17-4-9-20-16(13-17)12-15(14-27-20)3-10-22(26)28-19-7-5-18(6-8-19)24-11-1-2-21(24)25/h3-10,12-13H,1-2,11,14H2/b10-3+
InChIKeyDSKSEPDOENIHDY-XCVCLJGOSA-N
MW395.84 g/mol
LogP4.40
Rot. Bonds4

About [4-(2-oxopyrrolidin-1-yl)phenyl] (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate

[4-(2-oxopyrrolidin-1-yl)phenyl] (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate (PubChem CID 134025049) has the molecular formula C22H18ClNO4 and a molecular weight of 395.84 g/mol. Its IUPAC name is [4-(2-oxopyrrolidin-1-yl)phenyl] (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[4-(2-oxopyrrolidin-1-yl)phenyl] (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate
PubChem CID134025049
Molecular FormulaC22H18ClNO4
Molecular Weight395.84 g/mol
Exact Mass395.09
IUPAC Name[4-(2-oxopyrrolidin-1-yl)phenyl] (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate
SMILESO=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)Oc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C22H18ClNO4/c23-17-4-9-20-16(13-17)12-15(14-27-20)3-10-22(26)28-19-7-5-18(6-8-19)24-11-1-2-21(24)25/h3-10,12-13H,1-2,11,14H2/b10-3+
InChIKeyDSKSEPDOENIHDY-XCVCLJGOSA-N
XLogP4.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(2-oxopyrrolidin-1-yl)phenyl] (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 24516163
[4-(2-oxopyrrolidin-1-yl)phenyl] 2H-chromene-3-carboxylate
CID 35545788
(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
[4-(2-oxopyrrolidin-1-yl)phenyl] 2-(2,6-dichlorophenyl)acetate
CID 35544576
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 134012112
[4-(2-oxopyrrolidin-1-yl)phenyl] 4-chloro-2-fluorobenzenesulfonate
CID 26542625
[4-(2-oxopyrrolidin-1-yl)phenyl] 2-(3,4-difluorophenyl)sulfanylacetate
CID 35545428
N-[1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 33309407
1-(4-chlorophenyl)piperidin-2-one
CID 53422142
[4-(2-oxopyrrolidin-1-yl)phenyl] furan-3-carboxylate
CID 34144593
(E)-N-[2-(4-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26126122

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxopyrrolidin-1-yl)phenyl] (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate?
The IUPAC name of [4-(2-oxopyrrolidin-1-yl)phenyl] (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate (CID 134025049) is [4-(2-oxopyrrolidin-1-yl)phenyl] (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate.
What is the SMILES notation for [4-(2-oxopyrrolidin-1-yl)phenyl] (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate?
The canonical SMILES for [4-(2-oxopyrrolidin-1-yl)phenyl] (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate is O=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)Oc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of [4-(2-oxopyrrolidin-1-yl)phenyl] (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate?
The InChIKey is DSKSEPDOENIHDY-XCVCLJGOSA-N. The full InChI is InChI=1S/C22H18ClNO4/c23-17-4-9-20-16(13-17)12-15(14-27-20)3-10-22(26)28-19-7-5-18(6-8-19)24-11-1-2-21(24)25/h3-10,12-13H,1-2,11,14H2/b10-3+.
What are the key properties of [4-(2-oxopyrrolidin-1-yl)phenyl] (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate?
[4-(2-oxopyrrolidin-1-yl)phenyl] (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate has a molecular weight of 395.84 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxopyrrolidin-1-yl)phenyl] (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate is sourced from PubChem (CID 134025049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).