5-[2-hydroxy-4-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-3-yl]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-one

C29H27NO3 — CID 143652057

IUPAC5-[2-hydroxy-4-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-3-yl]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-one
SMILESC=C/C(=C\C(O)=C/C)c1ccc(C2CCC(=O)N2c2ccc(-c3ccccc3)cc2)c(O)c1
InChIInChI=1S/C29H27NO3/c1-3-20(18-25(31)4-2)23-12-15-26(28(32)19-23)27-16-17-29(33)30(27)24-13-10-22(11-14-24)21-8-6-5-7-9-21/h3-15,18-19,27,31-32H,1,16-17H2,2H3/b20-18+,25-4+
InChIKeyNHRHLHQBISFXDY-GPFKRVCUSA-N
MW437.54 g/mol
LogP6.96
Rot. Bonds6

About 5-[2-hydroxy-4-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-3-yl]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-one

5-[2-hydroxy-4-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-3-yl]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-one (PubChem CID 143652057) has the molecular formula C29H27NO3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 5-[2-hydroxy-4-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-3-yl]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-[2-hydroxy-4-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-3-yl]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-one
PubChem CID143652057
Molecular FormulaC29H27NO3
Molecular Weight437.54 g/mol
Exact Mass437.20
IUPAC Name5-[2-hydroxy-4-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-3-yl]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-one
SMILESC=C/C(=C\C(O)=C/C)c1ccc(C2CCC(=O)N2c2ccc(-c3ccccc3)cc2)c(O)c1
InChIInChI=1S/C29H27NO3/c1-3-20(18-25(31)4-2)23-12-15-26(28(32)19-23)27-16-17-29(33)30(27)24-13-10-22(11-14-24)21-8-6-5-7-9-21/h3-15,18-19,27,31-32H,1,16-17H2,2H3/b20-18+,25-4+
InChIKeyNHRHLHQBISFXDY-GPFKRVCUSA-N
XLogP6.96
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-4-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-3-yl]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-one?
The IUPAC name of 5-[2-hydroxy-4-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-3-yl]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-one (CID 143652057) is 5-[2-hydroxy-4-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-3-yl]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 5-[2-hydroxy-4-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-3-yl]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-one?
The canonical SMILES for 5-[2-hydroxy-4-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-3-yl]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-one is C=C/C(=C\C(O)=C/C)c1ccc(C2CCC(=O)N2c2ccc(-c3ccccc3)cc2)c(O)c1.
What is the InChIKey of 5-[2-hydroxy-4-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-3-yl]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-one?
The InChIKey is NHRHLHQBISFXDY-GPFKRVCUSA-N. The full InChI is InChI=1S/C29H27NO3/c1-3-20(18-25(31)4-2)23-12-15-26(28(32)19-23)27-16-17-29(33)30(27)24-13-10-22(11-14-24)21-8-6-5-7-9-21/h3-15,18-19,27,31-32H,1,16-17H2,2H3/b20-18+,25-4+.
What are the key properties of 5-[2-hydroxy-4-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-3-yl]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-one?
5-[2-hydroxy-4-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-3-yl]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-one has a molecular weight of 437.54 g/mol, XLogP of 6.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-4-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-3-yl]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 143652057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).