2-[2-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid

C25H24N2O4 — CID 2204234

IUPAC2-[2-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid
SMILESCC(C)(C)NC(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H24N2O4/c1-25(2,3)27-22(28)16-12-14-17(15-13-16)26-23(29)20-10-6-4-8-18(20)19-9-5-7-11-21(19)24(30)31/h4-15H,1-3H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyGEQSWOLYVJHJDI-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.83
Rot. Bonds5

About 2-[2-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid

2-[2-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid (PubChem CID 2204234) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[2-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid
PubChem CID2204234
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name2-[2-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid
SMILESCC(C)(C)NC(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H24N2O4/c1-25(2,3)27-22(28)16-12-14-17(15-13-16)26-23(29)20-10-6-4-8-18(20)19-9-5-7-11-21(19)24(30)31/h4-15H,1-3H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyGEQSWOLYVJHJDI-UHFFFAOYSA-N
XLogP4.83
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid (CID 2204234) is 2-[2-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid is CC(C)(C)NC(=O)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid?
The InChIKey is GEQSWOLYVJHJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-25(2,3)27-22(28)16-12-14-17(15-13-16)26-23(29)20-10-6-4-8-18(20)19-9-5-7-11-21(19)24(30)31/h4-15H,1-3H3,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 2-[2-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid?
2-[2-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid has a molecular weight of 416.48 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 2204234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).