(Z)-N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C21H21ClN2O4 — CID 7563894

IUPAC(Z)-N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C\C(=O)N[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1OC
InChIInChI=1S/C21H21ClN2O4/c1-27-18-9-3-14(11-19(18)28-2)4-10-20(25)23-16-12-21(26)24(13-16)17-7-5-15(22)6-8-17/h3-11,16H,12-13H2,1-2H3,(H,23,25)/b10-4-/t16-/m1/s1
InChIKeyLWJZGRFLBLBLDF-AGHZKPIHSA-N
MW400.86 g/mol
LogP3.29
Rot. Bonds6

About (Z)-N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

(Z)-N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 7563894) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is (Z)-N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID7563894
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name(Z)-N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C\C(=O)N[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1OC
InChIInChI=1S/C21H21ClN2O4/c1-27-18-9-3-14(11-19(18)28-2)4-10-20(25)23-16-12-21(26)24(13-16)17-7-5-15(22)6-8-17/h3-11,16H,12-13H2,1-2H3,(H,23,25)/b10-4-/t16-/m1/s1
InChIKeyLWJZGRFLBLBLDF-AGHZKPIHSA-N
XLogP3.29
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide with MolForge

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Related Compounds

(Z)-3-(3,4-dimethoxyphenyl)-N-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide
CID 7255249
(E)-3-(3,4-dimethoxyphenyl)-N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide
CID 178187305
3-(3,4-dimethoxyphenyl)-N-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide
CID 71962645
(Z)-N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-phenylprop-2-enamide
CID 7255727
(E)-N-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7547320
(E)-N-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-phenylprop-2-enamide
CID 178187837
(Z)-3-(1,3-benzodioxol-5-yl)-N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]prop-2-enamide
CID 7255555
(E)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 17203758
5-chloro-N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzamide
CID 7255711
2-(4-chlorophenoxy)-N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]acetamide
CID 7564324
(Z)-N-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-phenylprop-2-enamide
CID 7547805
1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2,5-dimethoxyphenyl)urea
CID 43970491

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 7563894) is (Z)-N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C\C(=O)N[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1OC.
What is the InChIKey of (Z)-N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is LWJZGRFLBLBLDF-AGHZKPIHSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-27-18-9-3-14(11-19(18)28-2)4-10-20(25)23-16-12-21(26)24(13-16)17-7-5-15(22)6-8-17/h3-11,16H,12-13H2,1-2H3,(H,23,25)/b10-4-/t16-/m1/s1.
What are the key properties of (Z)-N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(Z)-N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 400.86 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 7563894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).