4-tert-butyl-2-carbamoyl-3-phenylbenzoic acid

C18H19NO3 — CID 67676962

IUPAC4-tert-butyl-2-carbamoyl-3-phenylbenzoic acid
SMILESCC(C)(C)c1ccc(C(=O)O)c(C(N)=O)c1-c1ccccc1
InChIInChI=1S/C18H19NO3/c1-18(2,3)13-10-9-12(17(21)22)15(16(19)20)14(13)11-7-5-4-6-8-11/h4-10H,1-3H3,(H2,19,20)(H,21,22)
InChIKeyZOYPPRMASXXEKG-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.45
Rot. Bonds3

About 4-tert-butyl-2-carbamoyl-3-phenylbenzoic acid

4-tert-butyl-2-carbamoyl-3-phenylbenzoic acid (PubChem CID 67676962) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 4-tert-butyl-2-carbamoyl-3-phenylbenzoic acid.

Molecular Properties

Compound Name4-tert-butyl-2-carbamoyl-3-phenylbenzoic acid
PubChem CID67676962
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name4-tert-butyl-2-carbamoyl-3-phenylbenzoic acid
SMILESCC(C)(C)c1ccc(C(=O)O)c(C(N)=O)c1-c1ccccc1
InChIInChI=1S/C18H19NO3/c1-18(2,3)13-10-9-12(17(21)22)15(16(19)20)14(13)11-7-5-4-6-8-11/h4-10H,1-3H3,(H2,19,20)(H,21,22)
InChIKeyZOYPPRMASXXEKG-UHFFFAOYSA-N
XLogP3.45
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,6-ditert-butyl-2-phenylphenol
CID 88520586
3-tert-butyl-4-phenylbenzamide
CID 18779086
2-carbamoyl-3-phenylbenzoic acid;ethanamine
CID 175433924
2-(methylamino)-3-phenyl-4-(trifluoromethyl)benzamide
CID 170343404
2-hydroxy-4-methyl-3-phenylbenzoic acid
CID 71254300
(4-tert-butyl-2,3-diphenylphenyl) trifluoromethanesulfonate
CID 23431550
2-carbamoyl-3-phenylbenzoic acid;N',N'-dimethylethane-1,2-diamine
CID 175433920
4-amino-2,3-dicarbamoylbenzoic acid
CID 23168446
(3,4-ditert-butyl-2-phenylphenyl) hydrogen carbonate
CID 66925147
4-methyl-2-(4-phenylphenyl)benzene-1,3-dicarboxylic acid
CID 150641904
4-cyano-3-phenylphthalic acid
CID 151383359
3-(benzamidomethyl)-4-tert-butyl-2-hydroxybenzamide
CID 141262148

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-carbamoyl-3-phenylbenzoic acid?
The IUPAC name of 4-tert-butyl-2-carbamoyl-3-phenylbenzoic acid (CID 67676962) is 4-tert-butyl-2-carbamoyl-3-phenylbenzoic acid.
What is the SMILES notation for 4-tert-butyl-2-carbamoyl-3-phenylbenzoic acid?
The canonical SMILES for 4-tert-butyl-2-carbamoyl-3-phenylbenzoic acid is CC(C)(C)c1ccc(C(=O)O)c(C(N)=O)c1-c1ccccc1.
What is the InChIKey of 4-tert-butyl-2-carbamoyl-3-phenylbenzoic acid?
The InChIKey is ZOYPPRMASXXEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-18(2,3)13-10-9-12(17(21)22)15(16(19)20)14(13)11-7-5-4-6-8-11/h4-10H,1-3H3,(H2,19,20)(H,21,22).
What are the key properties of 4-tert-butyl-2-carbamoyl-3-phenylbenzoic acid?
4-tert-butyl-2-carbamoyl-3-phenylbenzoic acid has a molecular weight of 297.35 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-carbamoyl-3-phenylbenzoic acid is sourced from PubChem (CID 67676962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).