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

C26H26N2O4 — CID 118714626

IUPAC3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cccc1C(=O)O
InChIInChI=1S/C26H26N2O4/c1-16-19(25(31)32)9-7-11-21(16)27-24(30)20-8-5-6-10-22(20)28-23(29)17-12-14-18(15-13-17)26(2,3)4/h5-15H,1-4H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyCFMBCSJMPLNAPY-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.50
Rot. Bonds5

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

3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-methylbenzoic acid (PubChem CID 118714626) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-methylbenzoic acid
PubChem CID118714626
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cccc1C(=O)O
InChIInChI=1S/C26H26N2O4/c1-16-19(25(31)32)9-7-11-21(16)27-24(30)20-8-5-6-10-22(20)28-23(29)17-12-14-18(15-13-17)26(2,3)4/h5-15H,1-4H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyCFMBCSJMPLNAPY-UHFFFAOYSA-N
XLogP5.50
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 2126
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CID 9927531
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CID 6821
CID 6821
CID 82524
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CID 205081
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CID 97298
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CID 5353376
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CID 2826191
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CID 307406
CID 307406

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-methylbenzoic acid?
The IUPAC name of 3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-methylbenzoic acid (CID 118714626) is 3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-methylbenzoic acid is Cc1c(NC(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cccc1C(=O)O.
What is the InChIKey of 3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-methylbenzoic acid?
The InChIKey is CFMBCSJMPLNAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-16-19(25(31)32)9-7-11-21(16)27-24(30)20-8-5-6-10-22(20)28-23(29)17-12-14-18(15-13-17)26(2,3)4/h5-15H,1-4H3,(H,27,30)(H,28,29)(H,31,32).
What are the key properties of 3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-methylbenzoic acid?
3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-methylbenzoic acid has a molecular weight of 430.50 g/mol, XLogP of 5.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 118714626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).