3-[[4-bromo-2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid

C25H23BrN2O4 — CID 118714641

IUPAC3-[[4-bromo-2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(Br)ccc2C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C25H23BrN2O4/c1-25(2,3)17-9-7-15(8-10-17)22(29)28-21-14-18(26)11-12-20(21)23(30)27-19-6-4-5-16(13-19)24(31)32/h4-14H,1-3H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyWSHVNYLDRAZCIO-UHFFFAOYSA-N
MW495.37 g/mol
LogP5.95
Rot. Bonds5

About 3-[[4-bromo-2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid

3-[[4-bromo-2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid (PubChem CID 118714641) has the molecular formula C25H23BrN2O4 and a molecular weight of 495.37 g/mol. Its IUPAC name is 3-[[4-bromo-2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-bromo-2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid
PubChem CID118714641
Molecular FormulaC25H23BrN2O4
Molecular Weight495.37 g/mol
Exact Mass494.08
IUPAC Name3-[[4-bromo-2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(Br)ccc2C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C25H23BrN2O4/c1-25(2,3)17-9-7-15(8-10-17)22(29)28-21-14-18(26)11-12-20(21)23(30)27-19-6-4-5-16(13-19)24(31)32/h4-14H,1-3H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyWSHVNYLDRAZCIO-UHFFFAOYSA-N
XLogP5.95
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.37
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(4-bromobenzoyl)amino]phenyl]-4-tert-butylbenzamide
CID 3100149
3-[(5-bromo-2-methylbenzoyl)amino]benzoic acid
CID 65306133
N-(3-acetylphenyl)-4-tert-butylbenzamide
CID 722882
3-[(5-bromo-2-hydroxybenzoyl)amino]benzoic acid
CID 5254471
2-bromo-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]benzamide
CID 2246745
3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid
CID 18949195
2-[(3-bromobenzoyl)amino]-N-phenylbenzamide
CID 54790950
3-benzamido-N-(3-bromophenyl)benzamide
CID 1304486
4-tert-butyl-N-(3-tert-butylphenyl)benzamide
CID 170716267
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126
N-[3-(4-tert-butylbenzoyl)phenyl]-4-fluorobenzamide
CID 19062960
N-(3-acetamidophenyl)-4-tert-butylbenzamide
CID 722339

Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid?
The IUPAC name of 3-[[4-bromo-2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid (CID 118714641) is 3-[[4-bromo-2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-bromo-2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[4-bromo-2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid is CC(C)(C)c1ccc(C(=O)Nc2cc(Br)ccc2C(=O)Nc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[4-bromo-2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid?
The InChIKey is WSHVNYLDRAZCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O4/c1-25(2,3)17-9-7-15(8-10-17)22(29)28-21-14-18(26)11-12-20(21)23(30)27-19-6-4-5-16(13-19)24(31)32/h4-14H,1-3H3,(H,27,30)(H,28,29)(H,31,32).
What are the key properties of 3-[[4-bromo-2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid?
3-[[4-bromo-2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid has a molecular weight of 495.37 g/mol, XLogP of 5.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-bromo-2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 118714641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).