7-[2-[(3R)-3-hydroxy-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid

C26H35NO5 — CID 91289837

IUPAC7-[2-[(3R)-3-hydroxy-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC1C=C[C@@H](O)c1cccc(C=C2CCOCC2)c1
InChIInChI=1S/C26H35NO5/c28-24(22-7-5-6-21(19-22)18-20-13-16-32-17-14-20)11-9-23-10-12-25(29)27(23)15-4-2-1-3-8-26(30)31/h5-7,9,11,18-19,23-24,28H,1-4,8,10,12-17H2,(H,30,31)/t23?,24-/m1/s1
InChIKeyQKPFTCDGVSOIJF-XMMISQBUSA-N
MW441.57 g/mol
LogP4.50
Rot. Bonds11

About 7-[2-[(3R)-3-hydroxy-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid

7-[2-[(3R)-3-hydroxy-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 91289837) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is 7-[2-[(3R)-3-hydroxy-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[(3R)-3-hydroxy-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID91289837
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Name7-[2-[(3R)-3-hydroxy-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC1C=C[C@@H](O)c1cccc(C=C2CCOCC2)c1
InChIInChI=1S/C26H35NO5/c28-24(22-7-5-6-21(19-22)18-20-13-16-32-17-14-20)11-9-23-10-12-25(29)27(23)15-4-2-1-3-8-26(30)31/h5-7,9,11,18-19,23-24,28H,1-4,8,10,12-17H2,(H,30,31)/t23?,24-/m1/s1
InChIKeyQKPFTCDGVSOIJF-XMMISQBUSA-N
XLogP4.50
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.50
H-Bond Donors ≤ 52
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-[(E,3R)-3-(3-chlorophenyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10134349
7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91209252
7-[(2R)-2-[(3R)-3-hydroxy-3-[3-(4-hydroxy-2-methylphenyl)phenyl]prop-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 91210869
7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(3-hydroxyphenyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10114921
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-[(3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91560178
7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 22394739
7-[(2S)-2-[(E)-4-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10237097
7-[(2R)-2-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 90451597
7-[(2R)-2-[(3S)-4-(2-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91563446
7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylmethoxyphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10183380

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3R)-3-hydroxy-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[2-[(3R)-3-hydroxy-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 91289837) is 7-[2-[(3R)-3-hydroxy-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-[(3R)-3-hydroxy-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-[(3R)-3-hydroxy-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CCC1C=C[C@@H](O)c1cccc(C=C2CCOCC2)c1.
What is the InChIKey of 7-[2-[(3R)-3-hydroxy-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is QKPFTCDGVSOIJF-XMMISQBUSA-N. The full InChI is InChI=1S/C26H35NO5/c28-24(22-7-5-6-21(19-22)18-20-13-16-32-17-14-20)11-9-23-10-12-25(29)27(23)15-4-2-1-3-8-26(30)31/h5-7,9,11,18-19,23-24,28H,1-4,8,10,12-17H2,(H,30,31)/t23?,24-/m1/s1.
What are the key properties of 7-[2-[(3R)-3-hydroxy-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[2-[(3R)-3-hydroxy-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 441.57 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(3R)-3-hydroxy-3-[3-(oxan-4-ylidenemethyl)phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 91289837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).