4-[(3,5-ditert-butylphenyl)carbamoyl]benzoic acid

C22H27NO3 — CID 10450740

IUPAC4-[(3,5-ditert-butylphenyl)carbamoyl]benzoic acid
SMILESCC(C)(C)c1cc(NC(=O)c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C22H27NO3/c1-21(2,3)16-11-17(22(4,5)6)13-18(12-16)23-19(24)14-7-9-15(10-8-14)20(25)26/h7-13H,1-6H3,(H,23,24)(H,25,26)
InChIKeyYYYFDDRANOFZMK-UHFFFAOYSA-N
MW353.46 g/mol
LogP5.23
Rot. Bonds3

About 4-[(3,5-ditert-butylphenyl)carbamoyl]benzoic acid

4-[(3,5-ditert-butylphenyl)carbamoyl]benzoic acid (PubChem CID 10450740) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 4-[(3,5-ditert-butylphenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(3,5-ditert-butylphenyl)carbamoyl]benzoic acid
PubChem CID10450740
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name4-[(3,5-ditert-butylphenyl)carbamoyl]benzoic acid
SMILESCC(C)(C)c1cc(NC(=O)c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C22H27NO3/c1-21(2,3)16-11-17(22(4,5)6)13-18(12-16)23-19(24)14-7-9-15(10-8-14)20(25)26/h7-13H,1-6H3,(H,23,24)(H,25,26)
InChIKeyYYYFDDRANOFZMK-UHFFFAOYSA-N
XLogP5.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-ditert-butylphenyl)carbamoyl]benzoic acid?
The IUPAC name of 4-[(3,5-ditert-butylphenyl)carbamoyl]benzoic acid (CID 10450740) is 4-[(3,5-ditert-butylphenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 4-[(3,5-ditert-butylphenyl)carbamoyl]benzoic acid?
The canonical SMILES for 4-[(3,5-ditert-butylphenyl)carbamoyl]benzoic acid is CC(C)(C)c1cc(NC(=O)c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1.
What is the InChIKey of 4-[(3,5-ditert-butylphenyl)carbamoyl]benzoic acid?
The InChIKey is YYYFDDRANOFZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-21(2,3)16-11-17(22(4,5)6)13-18(12-16)23-19(24)14-7-9-15(10-8-14)20(25)26/h7-13H,1-6H3,(H,23,24)(H,25,26).
What are the key properties of 4-[(3,5-ditert-butylphenyl)carbamoyl]benzoic acid?
4-[(3,5-ditert-butylphenyl)carbamoyl]benzoic acid has a molecular weight of 353.46 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-ditert-butylphenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 10450740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).