3-[3-(4-tert-butylphenyl)phenyl]-5-carbamoylbenzoic acid

C24H23NO3 — CID 10690749

IUPAC3-[3-(4-tert-butylphenyl)phenyl]-5-carbamoylbenzoic acid
SMILESCC(C)(C)c1ccc(-c2cccc(-c3cc(C(N)=O)cc(C(=O)O)c3)c2)cc1
InChIInChI=1S/C24H23NO3/c1-24(2,3)21-9-7-15(8-10-21)16-5-4-6-17(11-16)18-12-19(22(25)26)14-20(13-18)23(27)28/h4-14H,1-3H3,(H2,25,26)(H,27,28)
InChIKeyOBMYSEDXBIHVBU-UHFFFAOYSA-N
MW373.45 g/mol
LogP5.12
Rot. Bonds4

About 3-[3-(4-tert-butylphenyl)phenyl]-5-carbamoylbenzoic acid

3-[3-(4-tert-butylphenyl)phenyl]-5-carbamoylbenzoic acid (PubChem CID 10690749) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is 3-[3-(4-tert-butylphenyl)phenyl]-5-carbamoylbenzoic acid.

Molecular Properties

Compound Name3-[3-(4-tert-butylphenyl)phenyl]-5-carbamoylbenzoic acid
PubChem CID10690749
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Name3-[3-(4-tert-butylphenyl)phenyl]-5-carbamoylbenzoic acid
SMILESCC(C)(C)c1ccc(-c2cccc(-c3cc(C(N)=O)cc(C(=O)O)c3)c2)cc1
InChIInChI=1S/C24H23NO3/c1-24(2,3)21-9-7-15(8-10-21)16-5-4-6-17(11-16)18-12-19(22(25)26)14-20(13-18)23(27)28/h4-14H,1-3H3,(H2,25,26)(H,27,28)
InChIKeyOBMYSEDXBIHVBU-UHFFFAOYSA-N
XLogP5.12
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.45
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-tert-butylphenyl)phenyl]-5-carbamoylbenzoic acid?
The IUPAC name of 3-[3-(4-tert-butylphenyl)phenyl]-5-carbamoylbenzoic acid (CID 10690749) is 3-[3-(4-tert-butylphenyl)phenyl]-5-carbamoylbenzoic acid.
What is the SMILES notation for 3-[3-(4-tert-butylphenyl)phenyl]-5-carbamoylbenzoic acid?
The canonical SMILES for 3-[3-(4-tert-butylphenyl)phenyl]-5-carbamoylbenzoic acid is CC(C)(C)c1ccc(-c2cccc(-c3cc(C(N)=O)cc(C(=O)O)c3)c2)cc1.
What is the InChIKey of 3-[3-(4-tert-butylphenyl)phenyl]-5-carbamoylbenzoic acid?
The InChIKey is OBMYSEDXBIHVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3/c1-24(2,3)21-9-7-15(8-10-21)16-5-4-6-17(11-16)18-12-19(22(25)26)14-20(13-18)23(27)28/h4-14H,1-3H3,(H2,25,26)(H,27,28).
What are the key properties of 3-[3-(4-tert-butylphenyl)phenyl]-5-carbamoylbenzoic acid?
3-[3-(4-tert-butylphenyl)phenyl]-5-carbamoylbenzoic acid has a molecular weight of 373.45 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-tert-butylphenyl)phenyl]-5-carbamoylbenzoic acid is sourced from PubChem (CID 10690749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).