4-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]butanoic acid

C24H23NO7 — CID 3134087

IUPAC4-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]butanoic acid
SMILESCOc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCC(=O)O)ccc1O
InChIInChI=1S/C24H23NO7/c1-32-19-14-16(10-12-17(19)26)22-21(18(27)11-9-15-6-3-2-4-7-15)23(30)24(31)25(22)13-5-8-20(28)29/h2-4,6-7,9-12,14,22,26,30H,5,8,13H2,1H3,(H,28,29)
InChIKeyXKLSBSJNVDYNNZ-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.24
Rot. Bonds9

About 4-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]butanoic acid

4-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]butanoic acid (PubChem CID 3134087) has the molecular formula C24H23NO7 and a molecular weight of 437.45 g/mol. Its IUPAC name is 4-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]butanoic acid
PubChem CID3134087
Molecular FormulaC24H23NO7
Molecular Weight437.45 g/mol
Exact Mass437.15
IUPAC Name4-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]butanoic acid
SMILESCOc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCC(=O)O)ccc1O
InChIInChI=1S/C24H23NO7/c1-32-19-14-16(10-12-17(19)26)22-21(18(27)11-9-15-6-3-2-4-7-15)23(30)24(31)25(22)13-5-8-20(28)29/h2-4,6-7,9-12,14,22,26,30H,5,8,13H2,1H3,(H,28,29)
InChIKeyXKLSBSJNVDYNNZ-UHFFFAOYSA-N
XLogP3.24
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid
CID 92972288
6-[4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid
CID 5346678
4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid
CID 1286299
1-(furan-2-ylmethyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6260499
4-hydroxy-1-(2-methoxyethyl)-3-(3-phenylprop-2-enoyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 4697109
1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189797
4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 6190116
4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697610
1-[2-(dimethylamino)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697206
4-[(2R)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoate
CID 7430641
(2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 94482968
(2R)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 28716696

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]butanoic acid?
The IUPAC name of 4-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]butanoic acid (CID 3134087) is 4-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]butanoic acid?
The canonical SMILES for 4-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]butanoic acid is COc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCC(=O)O)ccc1O.
What is the InChIKey of 4-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]butanoic acid?
The InChIKey is XKLSBSJNVDYNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO7/c1-32-19-14-16(10-12-17(19)26)22-21(18(27)11-9-15-6-3-2-4-7-15)23(30)24(31)25(22)13-5-8-20(28)29/h2-4,6-7,9-12,14,22,26,30H,5,8,13H2,1H3,(H,28,29).
What are the key properties of 4-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]butanoic acid?
4-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]butanoic acid has a molecular weight of 437.45 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]butanoic acid is sourced from PubChem (CID 3134087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).