7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(3-hydroxyphenyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid

C27H33NO5 — CID 10114921

IUPAC7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(3-hydroxyphenyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2cccc(O)c2)c1
InChIInChI=1S/C27H33NO5/c29-24-10-6-9-22(19-24)21-8-5-7-20(17-21)18-25(30)14-12-23-13-15-26(31)28(23)16-4-2-1-3-11-27(32)33/h5-10,12,14,17,19,23,25,29-30H,1-4,11,13,15-16,18H2,(H,32,33)/b14-12+/t23-,25+/m0/s1
InChIKeyKVNXYFIXYKJCNX-IYBPMSEYSA-N
MW451.56 g/mol
LogP4.54
Rot. Bonds12

About 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(3-hydroxyphenyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid

7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(3-hydroxyphenyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 10114921) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(3-hydroxyphenyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(3-hydroxyphenyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID10114921
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(3-hydroxyphenyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2cccc(O)c2)c1
InChIInChI=1S/C27H33NO5/c29-24-10-6-9-22(19-24)21-8-5-7-20(17-21)18-25(30)14-12-23-13-15-26(31)28(23)16-4-2-1-3-11-27(32)33/h5-10,12,14,17,19,23,25,29-30H,1-4,11,13,15-16,18H2,(H,32,33)/b14-12+/t23-,25+/m0/s1
InChIKeyKVNXYFIXYKJCNX-IYBPMSEYSA-N
XLogP4.54
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R)-2-[(3S)-3-hydroxy-4-(3-phenylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91564388
7-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 20599056
7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylmethoxyphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10183380
7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 22394739
7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91560178
4-[2-[(2R)-2-[(3S)-4-(3-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 91478969
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 56834112
7-[(2R)-2-[(3S)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91563446
4-[1-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]cyclopropyl]butanoic acid
CID 56834217
ethyl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 141126476
4-[2-[(2R)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 69340802
4-[4-[(2R)-1-(6-carboxyhexyl)-6-oxopiperidin-2-yl]-2-hydroxybut-3-enyl]benzoic acid
CID 162281726

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(3-hydroxyphenyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(3-hydroxyphenyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 10114921) is 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(3-hydroxyphenyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(3-hydroxyphenyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(3-hydroxyphenyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(-c2cccc(O)c2)c1.
What is the InChIKey of 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(3-hydroxyphenyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is KVNXYFIXYKJCNX-IYBPMSEYSA-N. The full InChI is InChI=1S/C27H33NO5/c29-24-10-6-9-22(19-24)21-8-5-7-20(17-21)18-25(30)14-12-23-13-15-26(31)28(23)16-4-2-1-3-11-27(32)33/h5-10,12,14,17,19,23,25,29-30H,1-4,11,13,15-16,18H2,(H,32,33)/b14-12+/t23-,25+/m0/s1.
What are the key properties of 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(3-hydroxyphenyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(3-hydroxyphenyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 451.56 g/mol, XLogP of 4.54, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(3-hydroxyphenyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 10114921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).