4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid

C34H36FNO6 — CID 25028701

IUPAC4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(/C=C/c2cc(F)ccc2OCCCN2CCCC2=O)CCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C34H36FNO6/c35-30-18-19-31(42-22-2-21-36-20-1-3-32(36)37)29(23-30)17-12-24(4-6-25-8-13-27(14-9-25)33(38)39)5-7-26-10-15-28(16-11-26)34(40)41/h8-19,23-24H,1-7,20-22H2,(H,38,39)(H,40,41)/b17-12+
InChIKeySRIMQIMRALXYTJ-SFQUDFHCSA-N
MW573.66 g/mol
LogP6.51
Rot. Bonds15

About 4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid

4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid (PubChem CID 25028701) has the molecular formula C34H36FNO6 and a molecular weight of 573.66 g/mol. Its IUPAC name is 4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid
PubChem CID25028701
Molecular FormulaC34H36FNO6
Molecular Weight573.66 g/mol
Exact Mass573.25
IUPAC Name4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(/C=C/c2cc(F)ccc2OCCCN2CCCC2=O)CCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C34H36FNO6/c35-30-18-19-31(42-22-2-21-36-20-1-3-32(36)37)29(23-30)17-12-24(4-6-25-8-13-27(14-9-25)33(38)39)5-7-26-10-15-28(16-11-26)34(40)41/h8-19,23-24H,1-7,20-22H2,(H,38,39)(H,40,41)/b17-12+
InChIKeySRIMQIMRALXYTJ-SFQUDFHCSA-N
XLogP6.51
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.66
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid (CID 25028701) is 4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid is O=C(O)c1ccc(CCC(/C=C/c2cc(F)ccc2OCCCN2CCCC2=O)CCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid?
The InChIKey is SRIMQIMRALXYTJ-SFQUDFHCSA-N. The full InChI is InChI=1S/C34H36FNO6/c35-30-18-19-31(42-22-2-21-36-20-1-3-32(36)37)29(23-30)17-12-24(4-6-25-8-13-27(14-9-25)33(38)39)5-7-26-10-15-28(16-11-26)34(40)41/h8-19,23-24H,1-7,20-22H2,(H,38,39)(H,40,41)/b17-12+.
What are the key properties of 4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid?
4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid has a molecular weight of 573.66 g/mol, XLogP of 6.51, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[2-(4-carboxyphenyl)ethyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid is sourced from PubChem (CID 25028701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).