2-[4-[(3,4-difluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid

C25H23F2NO3 — CID 162655314

IUPAC2-[4-[(3,4-difluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C25H23F2NO3/c1-2-3-8-24(29)28(19-13-14-22(26)23(27)15-19)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25(30)31/h4-7,9-15H,2-3,8,16H2,1H3,(H,30,31)
InChIKeyYHLPPYDOEDYBLB-UHFFFAOYSA-N
MW423.46 g/mol
LogP6.05
Rot. Bonds8

About 2-[4-[(3,4-difluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid

2-[4-[(3,4-difluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid (PubChem CID 162655314) has the molecular formula C25H23F2NO3 and a molecular weight of 423.46 g/mol. Its IUPAC name is 2-[4-[(3,4-difluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(3,4-difluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
PubChem CID162655314
Molecular FormulaC25H23F2NO3
Molecular Weight423.46 g/mol
Exact Mass423.16
IUPAC Name2-[4-[(3,4-difluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C25H23F2NO3/c1-2-3-8-24(29)28(19-13-14-22(26)23(27)15-19)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25(30)31/h4-7,9-15H,2-3,8,16H2,1H3,(H,30,31)
InChIKeyYHLPPYDOEDYBLB-UHFFFAOYSA-N
XLogP6.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.46
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-difluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(3,4-difluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid (CID 162655314) is 2-[4-[(3,4-difluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(3,4-difluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(3,4-difluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid is CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[4-[(3,4-difluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid?
The InChIKey is YHLPPYDOEDYBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO3/c1-2-3-8-24(29)28(19-13-14-22(26)23(27)15-19)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25(30)31/h4-7,9-15H,2-3,8,16H2,1H3,(H,30,31).
What are the key properties of 2-[4-[(3,4-difluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid?
2-[4-[(3,4-difluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid has a molecular weight of 423.46 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-difluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid is sourced from PubChem (CID 162655314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).