4-[[butan-2-yl-(3,4,5-trichlorobenzoyl)amino]-ethylcarbamoyl]benzoic acid

C21H21Cl3N2O4 — CID 19752781

IUPAC4-[[butan-2-yl-(3,4,5-trichlorobenzoyl)amino]-ethylcarbamoyl]benzoic acid
SMILESCCC(C)N(C(=O)c1cc(Cl)c(Cl)c(Cl)c1)N(CC)C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H21Cl3N2O4/c1-4-12(3)26(20(28)15-10-16(22)18(24)17(23)11-15)25(5-2)19(27)13-6-8-14(9-7-13)21(29)30/h6-12H,4-5H2,1-3H3,(H,29,30)
InChIKeyPHZPOPLZHWSIDP-UHFFFAOYSA-N
MW471.77 g/mol
LogP5.66
Rot. Bonds6

About 4-[[butan-2-yl-(3,4,5-trichlorobenzoyl)amino]-ethylcarbamoyl]benzoic acid

4-[[butan-2-yl-(3,4,5-trichlorobenzoyl)amino]-ethylcarbamoyl]benzoic acid (PubChem CID 19752781) has the molecular formula C21H21Cl3N2O4 and a molecular weight of 471.77 g/mol. Its IUPAC name is 4-[[butan-2-yl-(3,4,5-trichlorobenzoyl)amino]-ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[butan-2-yl-(3,4,5-trichlorobenzoyl)amino]-ethylcarbamoyl]benzoic acid
PubChem CID19752781
Molecular FormulaC21H21Cl3N2O4
Molecular Weight471.77 g/mol
Exact Mass470.06
IUPAC Name4-[[butan-2-yl-(3,4,5-trichlorobenzoyl)amino]-ethylcarbamoyl]benzoic acid
SMILESCCC(C)N(C(=O)c1cc(Cl)c(Cl)c(Cl)c1)N(CC)C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H21Cl3N2O4/c1-4-12(3)26(20(28)15-10-16(22)18(24)17(23)11-15)25(5-2)19(27)13-6-8-14(9-7-13)21(29)30/h6-12H,4-5H2,1-3H3,(H,29,30)
InChIKeyPHZPOPLZHWSIDP-UHFFFAOYSA-N
XLogP5.66
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.77
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(3,4-Dichlorobenzoyl)amino]methyl]benzoic acid
CID 17171886
4-[[3-[(3,4-dichlorophenyl)methyl-methyl-carbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid
CID 54691786
4-[3-[[1-[(3,4-Dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]-3-fluorobenzoic acid
CID 24745152
4-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methylcarbamoyl]benzoic acid
CID 16048789
4-[[2-(2,3-Dichlorophenyl)prop-2-enoylamino]methyl]benzoic acid
CID 17927984
4-[[Butan-2-yl-(3,4,5-trichlorobenzoyl)amino]-methylcarbamoyl]benzoic acid
CID 19752943
4-[[Butan-2-yl-(3,4,5-trichlorobenzoyl)amino]carbamoyl]benzoic acid
CID 20075164
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-(hydroxymethyl)benzamide
CID 22396173
2-[Tert-butyl(4-phenylbutyl)carbamoyl]-4,5-dichlorobenzoic acid
CID 23544233
4-[3-[[1-[(3,4-Dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoic acid
CID 24745004
4-[(2,4-Dichlorophenyl)methylcarbamoyl]benzoic acid
CID 45337157
4-[2-[(3,5-Dichlorobenzoyl)amino]ethyl]benzoic acid
CID 45347539

Frequently Asked Questions

What is the IUPAC name of 4-[[butan-2-yl-(3,4,5-trichlorobenzoyl)amino]-ethylcarbamoyl]benzoic acid?
The IUPAC name of 4-[[butan-2-yl-(3,4,5-trichlorobenzoyl)amino]-ethylcarbamoyl]benzoic acid (CID 19752781) is 4-[[butan-2-yl-(3,4,5-trichlorobenzoyl)amino]-ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 4-[[butan-2-yl-(3,4,5-trichlorobenzoyl)amino]-ethylcarbamoyl]benzoic acid?
The canonical SMILES for 4-[[butan-2-yl-(3,4,5-trichlorobenzoyl)amino]-ethylcarbamoyl]benzoic acid is CCC(C)N(C(=O)c1cc(Cl)c(Cl)c(Cl)c1)N(CC)C(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[butan-2-yl-(3,4,5-trichlorobenzoyl)amino]-ethylcarbamoyl]benzoic acid?
The InChIKey is PHZPOPLZHWSIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N2O4/c1-4-12(3)26(20(28)15-10-16(22)18(24)17(23)11-15)25(5-2)19(27)13-6-8-14(9-7-13)21(29)30/h6-12H,4-5H2,1-3H3,(H,29,30).
What are the key properties of 4-[[butan-2-yl-(3,4,5-trichlorobenzoyl)amino]-ethylcarbamoyl]benzoic acid?
4-[[butan-2-yl-(3,4,5-trichlorobenzoyl)amino]-ethylcarbamoyl]benzoic acid has a molecular weight of 471.77 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butan-2-yl-(3,4,5-trichlorobenzoyl)amino]-ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 19752781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).