2-(4-bromophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

C23H22BrNO4 — CID 4697147

IUPAC2-(4-bromophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)C1c1ccc(Br)cc1
InChIInChI=1S/C23H22BrNO4/c1-29-15-5-14-25-21(17-9-11-18(24)12-10-17)20(22(27)23(25)28)19(26)13-8-16-6-3-2-4-7-16/h2-4,6-13,21,27H,5,14-15H2,1H3
InChIKeyULBNQGDCTANZAM-UHFFFAOYSA-N
MW456.34 g/mol
LogP4.46
Rot. Bonds8

About 2-(4-bromophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

2-(4-bromophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4697147) has the molecular formula C23H22BrNO4 and a molecular weight of 456.34 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
PubChem CID4697147
Molecular FormulaC23H22BrNO4
Molecular Weight456.34 g/mol
Exact Mass455.07
IUPAC Name2-(4-bromophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)C1c1ccc(Br)cc1
InChIInChI=1S/C23H22BrNO4/c1-29-15-5-14-25-21(17-9-11-18(24)12-10-17)20(22(27)23(25)28)19(26)13-8-16-6-3-2-4-7-16/h2-4,6-13,21,27H,5,14-15H2,1H3
InChIKeyULBNQGDCTANZAM-UHFFFAOYSA-N
XLogP4.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697143
4-hydroxy-1-(2-methoxyethyl)-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697090
4-hydroxy-1-(3-methoxypropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 6189906
2-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697541
2-(4-bromophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697591
2-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 5345186
4-hydroxy-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 4697111
2-(4-hexoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189883
4-hydroxy-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 4697109
4-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid
CID 92972288
(2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1112545
2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697187

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(4-bromophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4697147) is 2-(4-bromophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-bromophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-bromophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is COCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)C1c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The InChIKey is ULBNQGDCTANZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO4/c1-29-15-5-14-25-21(17-9-11-18(24)12-10-17)20(22(27)23(25)28)19(26)13-8-16-6-3-2-4-7-16/h2-4,6-13,21,27H,5,14-15H2,1H3.
What are the key properties of 2-(4-bromophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
2-(4-bromophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 456.34 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4697147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).