(E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one

C20H20ClNO2 — CID 26663815

IUPAC(E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc([C@@H]2CCCN2C(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H20ClNO2/c1-24-18-11-7-16(8-12-18)19-3-2-14-22(19)20(23)13-6-15-4-9-17(21)10-5-15/h4-13,19H,2-3,14H2,1H3/b13-6+/t19-/m0/s1
InChIKeyVGUCCPHVLHEVOR-HBYKMFCXSA-N
MW341.84 g/mol
LogP4.73
Rot. Bonds4

About (E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 26663815) has the molecular formula C20H20ClNO2 and a molecular weight of 341.84 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID26663815
Molecular FormulaC20H20ClNO2
Molecular Weight341.84 g/mol
Exact Mass341.12
IUPAC Name(E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc([C@@H]2CCCN2C(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H20ClNO2/c1-24-18-11-7-16(8-12-18)19-3-2-14-22(19)20(23)13-6-15-4-9-17(21)10-5-15/h4-13,19H,2-3,14H2,1H3/b13-6+/t19-/m0/s1
InChIKeyVGUCCPHVLHEVOR-HBYKMFCXSA-N
XLogP4.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 9466578
2-(4-chlorophenyl)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 94457878
1-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 94041150
(E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one
CID 9291540
(E)-3-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 42919837
(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 46637134
(E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 24513474
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24691683
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 46647186
(E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 51324567
(E)-4-(dimethylamino)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]but-2-en-1-one
CID 166416164
(E)-3-(5-bromo-2-methoxyphenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 42907656

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 26663815) is (E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one is COc1ccc([C@@H]2CCCN2C(=O)/C=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is VGUCCPHVLHEVOR-HBYKMFCXSA-N. The full InChI is InChI=1S/C20H20ClNO2/c1-24-18-11-7-16(8-12-18)19-3-2-14-22(19)20(23)13-6-15-4-9-17(21)10-5-15/h4-13,19H,2-3,14H2,1H3/b13-6+/t19-/m0/s1.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 341.84 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 26663815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).