2-[2-[[3-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid

C25H24N2O4 — CID 3353161

IUPAC2-[2-[[3-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid
SMILESCC(C)CNC(=O)c1cccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C25H24N2O4/c1-16(2)15-26-23(28)17-8-7-9-18(14-17)27-24(29)21-12-5-3-10-19(21)20-11-4-6-13-22(20)25(30)31/h3-14,16H,15H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyBYWWLTIFQWGQFH-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.69
Rot. Bonds7

About 2-[2-[[3-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid

2-[2-[[3-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid (PubChem CID 3353161) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[2-[[3-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[3-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid
PubChem CID3353161
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name2-[2-[[3-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid
SMILESCC(C)CNC(=O)c1cccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)c1
InChIInChI=1S/C25H24N2O4/c1-16(2)15-26-23(28)17-8-7-9-18(14-17)27-24(29)21-12-5-3-10-19(21)20-11-4-6-13-22(20)25(30)31/h3-14,16H,15H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyBYWWLTIFQWGQFH-UHFFFAOYSA-N
XLogP4.69
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[[3-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid (CID 3353161) is 2-[2-[[3-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[[3-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[[3-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid is CC(C)CNC(=O)c1cccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[2-[[3-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid?
The InChIKey is BYWWLTIFQWGQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-16(2)15-26-23(28)17-8-7-9-18(14-17)27-24(29)21-12-5-3-10-19(21)20-11-4-6-13-22(20)25(30)31/h3-14,16H,15H2,1-2H3,(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 2-[2-[[3-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid?
2-[2-[[3-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid has a molecular weight of 416.48 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(2-methylpropylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 3353161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).