2-(4-chlorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

C26H20ClNO4 — CID 5348889

IUPAC2-(4-chlorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
SMILESCOc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H20ClNO4/c1-32-21-14-12-20(13-15-21)28-24(18-8-10-19(27)11-9-18)23(25(30)26(28)31)22(29)16-7-17-5-3-2-4-6-17/h2-16,24,30H,1H3/b16-7+
InChIKeyWDLUUDAGFQCRQK-FRKPEAEDSA-N
MW445.90 g/mol
LogP5.53
Rot. Bonds6

About 2-(4-chlorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

2-(4-chlorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 5348889) has the molecular formula C26H20ClNO4 and a molecular weight of 445.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
PubChem CID5348889
Molecular FormulaC26H20ClNO4
Molecular Weight445.90 g/mol
Exact Mass445.11
IUPAC Name2-(4-chlorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
SMILESCOc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H20ClNO4/c1-32-21-14-12-20(13-15-21)28-24(18-8-10-19(27)11-9-18)23(25(30)26(28)31)22(29)16-7-17-5-3-2-4-6-17/h2-16,24,30H,1H3/b16-7+
InChIKeyWDLUUDAGFQCRQK-FRKPEAEDSA-N
XLogP5.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.90
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The IUPAC name of 2-(4-chlorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 5348889) is 2-(4-chlorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is COc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The InChIKey is WDLUUDAGFQCRQK-FRKPEAEDSA-N. The full InChI is InChI=1S/C26H20ClNO4/c1-32-21-14-12-20(13-15-21)28-24(18-8-10-19(27)11-9-18)23(25(30)26(28)31)22(29)16-7-17-5-3-2-4-6-17/h2-16,24,30H,1H3/b16-7+.
What are the key properties of 2-(4-chlorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
2-(4-chlorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 445.90 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 5348889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).