(2E)-5-methyl-2,3-diphenyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one

C23H25NO — CID 3038375

IUPAC(2E)-5-methyl-2,3-diphenyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one
SMILESCC(C)=C/C(=C(\C(=O)N1CCCC1)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H25NO/c1-18(2)17-21(19-11-5-3-6-12-19)22(20-13-7-4-8-14-20)23(25)24-15-9-10-16-24/h3-8,11-14,17H,9-10,15-16H2,1-2H3/b22-21+
InChIKeyHBZWUKTXTPVZGA-QURGRASLSA-N
MW331.46 g/mol
LogP5.19
Rot. Bonds4

About (2E)-5-methyl-2,3-diphenyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one

(2E)-5-methyl-2,3-diphenyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one (PubChem CID 3038375) has the molecular formula C23H25NO and a molecular weight of 331.46 g/mol. Its IUPAC name is (2E)-5-methyl-2,3-diphenyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E)-5-methyl-2,3-diphenyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one
PubChem CID3038375
Molecular FormulaC23H25NO
Molecular Weight331.46 g/mol
Exact Mass331.19
IUPAC Name(2E)-5-methyl-2,3-diphenyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one
SMILESCC(C)=C/C(=C(\C(=O)N1CCCC1)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H25NO/c1-18(2)17-21(19-11-5-3-6-12-19)22(20-13-7-4-8-14-20)23(25)24-15-9-10-16-24/h3-8,11-14,17H,9-10,15-16H2,1-2H3/b22-21+
InChIKeyHBZWUKTXTPVZGA-QURGRASLSA-N
XLogP5.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-5-methyl-2,3-diphenyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one?
The IUPAC name of (2E)-5-methyl-2,3-diphenyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one (CID 3038375) is (2E)-5-methyl-2,3-diphenyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one.
What is the SMILES notation for (2E)-5-methyl-2,3-diphenyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one?
The canonical SMILES for (2E)-5-methyl-2,3-diphenyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one is CC(C)=C/C(=C(\C(=O)N1CCCC1)c1ccccc1)c1ccccc1.
What is the InChIKey of (2E)-5-methyl-2,3-diphenyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one?
The InChIKey is HBZWUKTXTPVZGA-QURGRASLSA-N. The full InChI is InChI=1S/C23H25NO/c1-18(2)17-21(19-11-5-3-6-12-19)22(20-13-7-4-8-14-20)23(25)24-15-9-10-16-24/h3-8,11-14,17H,9-10,15-16H2,1-2H3/b22-21+.
What are the key properties of (2E)-5-methyl-2,3-diphenyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one?
(2E)-5-methyl-2,3-diphenyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one has a molecular weight of 331.46 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-methyl-2,3-diphenyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one is sourced from PubChem (CID 3038375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).