2-[4-[[N-(3-methylbutanoyl)anilino]methyl]phenyl]benzoic acid

C25H25NO3 — CID 162657757

IUPAC2-[4-[[N-(3-methylbutanoyl)anilino]methyl]phenyl]benzoic acid
SMILESCC(C)CC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C25H25NO3/c1-18(2)16-24(27)26(21-8-4-3-5-9-21)17-19-12-14-20(15-13-19)22-10-6-7-11-23(22)25(28)29/h3-15,18H,16-17H2,1-2H3,(H,28,29)
InChIKeyCYMZVGQWLOCTDL-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.63
Rot. Bonds7

About 2-[4-[[N-(3-methylbutanoyl)anilino]methyl]phenyl]benzoic acid

2-[4-[[N-(3-methylbutanoyl)anilino]methyl]phenyl]benzoic acid (PubChem CID 162657757) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[4-[[N-(3-methylbutanoyl)anilino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[N-(3-methylbutanoyl)anilino]methyl]phenyl]benzoic acid
PubChem CID162657757
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name2-[4-[[N-(3-methylbutanoyl)anilino]methyl]phenyl]benzoic acid
SMILESCC(C)CC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C25H25NO3/c1-18(2)16-24(27)26(21-8-4-3-5-9-21)17-19-12-14-20(15-13-19)22-10-6-7-11-23(22)25(28)29/h3-15,18H,16-17H2,1-2H3,(H,28,29)
InChIKeyCYMZVGQWLOCTDL-UHFFFAOYSA-N
XLogP5.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N-(3-methylbutanoyl)anilino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[N-(3-methylbutanoyl)anilino]methyl]phenyl]benzoic acid (CID 162657757) is 2-[4-[[N-(3-methylbutanoyl)anilino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[N-(3-methylbutanoyl)anilino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[N-(3-methylbutanoyl)anilino]methyl]phenyl]benzoic acid is CC(C)CC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[[N-(3-methylbutanoyl)anilino]methyl]phenyl]benzoic acid?
The InChIKey is CYMZVGQWLOCTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3/c1-18(2)16-24(27)26(21-8-4-3-5-9-21)17-19-12-14-20(15-13-19)22-10-6-7-11-23(22)25(28)29/h3-15,18H,16-17H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[[N-(3-methylbutanoyl)anilino]methyl]phenyl]benzoic acid?
2-[4-[[N-(3-methylbutanoyl)anilino]methyl]phenyl]benzoic acid has a molecular weight of 387.48 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N-(3-methylbutanoyl)anilino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 162657757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).