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

C33H34FNO6 — CID 25028934

IUPAC4-[(E)-3-[(4-carboxyphenyl)methyl]-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)Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C33H34FNO6/c34-29-16-17-30(41-20-2-19-35-18-1-3-31(35)36)28(22-29)15-10-24(21-25-8-13-27(14-9-25)33(39)40)5-4-23-6-11-26(12-7-23)32(37)38/h6-17,22,24H,1-5,18-21H2,(H,37,38)(H,39,40)/b15-10+
InChIKeyFSFKTQUPESGASR-XNTDXEJSSA-N
MW559.63 g/mol
LogP6.12
Rot. Bonds14

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

4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid (PubChem CID 25028934) has the molecular formula C33H34FNO6 and a molecular weight of 559.63 g/mol. Its IUPAC name is 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid
PubChem CID25028934
Molecular FormulaC33H34FNO6
Molecular Weight559.63 g/mol
Exact Mass559.24
IUPAC Name4-[(E)-3-[(4-carboxyphenyl)methyl]-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)Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C33H34FNO6/c34-29-16-17-30(41-20-2-19-35-18-1-3-31(35)36)28(22-29)15-10-24(21-25-8-13-27(14-9-25)33(39)40)5-4-23-6-11-26(12-7-23)32(37)38/h6-17,22,24H,1-5,18-21H2,(H,37,38)(H,39,40)/b15-10+
InChIKeyFSFKTQUPESGASR-XNTDXEJSSA-N
XLogP6.12
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 56.12
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-[(4-carboxyphenyl)methyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid (CID 25028934) is 4-[(E)-3-[(4-carboxyphenyl)methyl]-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-[(4-carboxyphenyl)methyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[(4-carboxyphenyl)methyl]-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)Cc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid?
The InChIKey is FSFKTQUPESGASR-XNTDXEJSSA-N. The full InChI is InChI=1S/C33H34FNO6/c34-29-16-17-30(41-20-2-19-35-18-1-3-31(35)36)28(22-29)15-10-24(21-25-8-13-27(14-9-25)33(39)40)5-4-23-6-11-26(12-7-23)32(37)38/h6-17,22,24H,1-5,18-21H2,(H,37,38)(H,39,40)/b15-10+.
What are the key properties of 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid?
4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid has a molecular weight of 559.63 g/mol, XLogP of 6.12, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[5-fluoro-2-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]pent-4-enyl]benzoic acid is sourced from PubChem (CID 25028934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).