(2Z,4Z)-3-chloro-1-[(2S)-2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]-2-methylhexa-2,4-dien-1-one

C24H26ClNO2 — CID 167484654

IUPAC(2Z,4Z)-3-chloro-1-[(2S)-2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]-2-methylhexa-2,4-dien-1-one
SMILESC/C=C\C(Cl)=C(/C)C(=O)N1CCC[C@H]1c1ccccc1-c1cccc(OC)c1
InChIInChI=1S/C24H26ClNO2/c1-4-9-22(25)17(2)24(27)26-15-8-14-23(26)21-13-6-5-12-20(21)18-10-7-11-19(16-18)28-3/h4-7,9-13,16,23H,8,14-15H2,1-3H3/b9-4-,22-17-/t23-/m0/s1
InChIKeyIDQNOEFCIDFPGB-JTGLHSOLSA-N
MW395.93 g/mol
LogP6.11
Rot. Bonds5

About (2Z,4Z)-3-chloro-1-[(2S)-2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]-2-methylhexa-2,4-dien-1-one

(2Z,4Z)-3-chloro-1-[(2S)-2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]-2-methylhexa-2,4-dien-1-one (PubChem CID 167484654) has the molecular formula C24H26ClNO2 and a molecular weight of 395.93 g/mol. Its IUPAC name is (2Z,4Z)-3-chloro-1-[(2S)-2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]-2-methylhexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2Z,4Z)-3-chloro-1-[(2S)-2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]-2-methylhexa-2,4-dien-1-one
PubChem CID167484654
Molecular FormulaC24H26ClNO2
Molecular Weight395.93 g/mol
Exact Mass395.17
IUPAC Name(2Z,4Z)-3-chloro-1-[(2S)-2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]-2-methylhexa-2,4-dien-1-one
SMILESC/C=C\C(Cl)=C(/C)C(=O)N1CCC[C@H]1c1ccccc1-c1cccc(OC)c1
InChIInChI=1S/C24H26ClNO2/c1-4-9-22(25)17(2)24(27)26-15-8-14-23(26)21-13-6-5-12-20(21)18-10-7-11-19(16-18)28-3/h4-7,9-13,16,23H,8,14-15H2,1-3H3/b9-4-,22-17-/t23-/m0/s1
InChIKeyIDQNOEFCIDFPGB-JTGLHSOLSA-N
XLogP6.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-amino-2-aminosulfanyl-1-[2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]but-2-en-1-one
CID 167484832
[(2S)-2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 167484817
[2-(2-fluorophenyl)pyrrolidin-1-yl]-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methanone
CID 46266458
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
2-(azetidin-3-ylidene)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 116676267
1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 94627524
cyclopropyl-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone
CID 55526600
(2S)-N-(3-methoxyphenyl)-2-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 51856233
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51889844
[4-(2-chloro-4-methoxyphenyl)phenyl]-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 166659086
[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 52556394

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-3-chloro-1-[(2S)-2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]-2-methylhexa-2,4-dien-1-one?
The IUPAC name of (2Z,4Z)-3-chloro-1-[(2S)-2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]-2-methylhexa-2,4-dien-1-one (CID 167484654) is (2Z,4Z)-3-chloro-1-[(2S)-2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]-2-methylhexa-2,4-dien-1-one.
What is the SMILES notation for (2Z,4Z)-3-chloro-1-[(2S)-2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]-2-methylhexa-2,4-dien-1-one?
The canonical SMILES for (2Z,4Z)-3-chloro-1-[(2S)-2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]-2-methylhexa-2,4-dien-1-one is C/C=C\C(Cl)=C(/C)C(=O)N1CCC[C@H]1c1ccccc1-c1cccc(OC)c1.
What is the InChIKey of (2Z,4Z)-3-chloro-1-[(2S)-2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]-2-methylhexa-2,4-dien-1-one?
The InChIKey is IDQNOEFCIDFPGB-JTGLHSOLSA-N. The full InChI is InChI=1S/C24H26ClNO2/c1-4-9-22(25)17(2)24(27)26-15-8-14-23(26)21-13-6-5-12-20(21)18-10-7-11-19(16-18)28-3/h4-7,9-13,16,23H,8,14-15H2,1-3H3/b9-4-,22-17-/t23-/m0/s1.
What are the key properties of (2Z,4Z)-3-chloro-1-[(2S)-2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]-2-methylhexa-2,4-dien-1-one?
(2Z,4Z)-3-chloro-1-[(2S)-2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]-2-methylhexa-2,4-dien-1-one has a molecular weight of 395.93 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-3-chloro-1-[(2S)-2-[2-(3-methoxyphenyl)phenyl]pyrrolidin-1-yl]-2-methylhexa-2,4-dien-1-one is sourced from PubChem (CID 167484654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).