3-(4-tert-butylphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid

C30H27NO4 — CID 171782838

IUPAC3-(4-tert-butylphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid
SMILESCC(C)(C)c1ccc(-c2cc(NC(=O)c3cccc(Oc4ccccc4)c3)cc(C(=O)O)c2)cc1
InChIInChI=1S/C30H27NO4/c1-30(2,3)24-14-12-20(13-15-24)22-16-23(29(33)34)18-25(17-22)31-28(32)21-8-7-11-27(19-21)35-26-9-5-4-6-10-26/h4-19H,1-3H3,(H,31,32)(H,33,34)
InChIKeyIBBNRKNWUOLANV-UHFFFAOYSA-N
MW465.55 g/mol
LogP7.39
Rot. Bonds6

About 3-(4-tert-butylphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid

3-(4-tert-butylphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid (PubChem CID 171782838) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid
PubChem CID171782838
Molecular FormulaC30H27NO4
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC Name3-(4-tert-butylphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid
SMILESCC(C)(C)c1ccc(-c2cc(NC(=O)c3cccc(Oc4ccccc4)c3)cc(C(=O)O)c2)cc1
InChIInChI=1S/C30H27NO4/c1-30(2,3)24-14-12-20(13-15-24)22-16-23(29(33)34)18-25(17-22)31-28(32)21-8-7-11-27(19-21)35-26-9-5-4-6-10-26/h4-19H,1-3H3,(H,31,32)(H,33,34)
InChIKeyIBBNRKNWUOLANV-UHFFFAOYSA-N
XLogP7.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid (CID 171782838) is 3-(4-tert-butylphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid is CC(C)(C)c1ccc(-c2cc(NC(=O)c3cccc(Oc4ccccc4)c3)cc(C(=O)O)c2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid?
The InChIKey is IBBNRKNWUOLANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO4/c1-30(2,3)24-14-12-20(13-15-24)22-16-23(29(33)34)18-25(17-22)31-28(32)21-8-7-11-27(19-21)35-26-9-5-4-6-10-26/h4-19H,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 3-(4-tert-butylphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid?
3-(4-tert-butylphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid has a molecular weight of 465.55 g/mol, XLogP of 7.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[(3-phenoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 171782838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).