butyl 4-[(2,3,6-trichlorobenzoyl)amino]benzoate

C18H16Cl3NO3 — CID 19171011

IUPACbutyl 4-[(2,3,6-trichlorobenzoyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2c(Cl)ccc(Cl)c2Cl)cc1
InChIInChI=1S/C18H16Cl3NO3/c1-2-3-10-25-18(24)11-4-6-12(7-5-11)22-17(23)15-13(19)8-9-14(20)16(15)21/h4-9H,2-3,10H2,1H3,(H,22,23)
InChIKeyJXVADYSARYQVBZ-UHFFFAOYSA-N
MW400.69 g/mol
LogP5.86
Rot. Bonds6

About butyl 4-[(2,3,6-trichlorobenzoyl)amino]benzoate

butyl 4-[(2,3,6-trichlorobenzoyl)amino]benzoate (PubChem CID 19171011) has the molecular formula C18H16Cl3NO3 and a molecular weight of 400.69 g/mol. Its IUPAC name is butyl 4-[(2,3,6-trichlorobenzoyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(2,3,6-trichlorobenzoyl)amino]benzoate
PubChem CID19171011
Molecular FormulaC18H16Cl3NO3
Molecular Weight400.69 g/mol
Exact Mass399.02
IUPAC Namebutyl 4-[(2,3,6-trichlorobenzoyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2c(Cl)ccc(Cl)c2Cl)cc1
InChIInChI=1S/C18H16Cl3NO3/c1-2-3-10-25-18(24)11-4-6-12(7-5-11)22-17(23)15-13(19)8-9-14(20)16(15)21/h4-9H,2-3,10H2,1H3,(H,22,23)
InChIKeyJXVADYSARYQVBZ-UHFFFAOYSA-N
XLogP5.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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CID 2298823
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butyl 4-[(4-iodobenzoyl)amino]benzoate
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pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
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butyl 4-[[3-chloro-4-(methanesulfonamido)benzoyl]amino]benzoate
CID 92686022
ethyl 4-[(4-butoxy-3,5-dichlorobenzoyl)amino]benzoate
CID 18848348
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-[[4-(difluoromethoxy)benzoyl]amino]benzoate
CID 7926949
butyl 4-[(3,4-diethoxybenzoyl)amino]benzoate
CID 100534622
butyl 4-(decanoylamino)benzoate
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butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
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Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2,3,6-trichlorobenzoyl)amino]benzoate?
The IUPAC name of butyl 4-[(2,3,6-trichlorobenzoyl)amino]benzoate (CID 19171011) is butyl 4-[(2,3,6-trichlorobenzoyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(2,3,6-trichlorobenzoyl)amino]benzoate?
The canonical SMILES for butyl 4-[(2,3,6-trichlorobenzoyl)amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2c(Cl)ccc(Cl)c2Cl)cc1.
What is the InChIKey of butyl 4-[(2,3,6-trichlorobenzoyl)amino]benzoate?
The InChIKey is JXVADYSARYQVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3NO3/c1-2-3-10-25-18(24)11-4-6-12(7-5-11)22-17(23)15-13(19)8-9-14(20)16(15)21/h4-9H,2-3,10H2,1H3,(H,22,23).
What are the key properties of butyl 4-[(2,3,6-trichlorobenzoyl)amino]benzoate?
butyl 4-[(2,3,6-trichlorobenzoyl)amino]benzoate has a molecular weight of 400.69 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2,3,6-trichlorobenzoyl)amino]benzoate is sourced from PubChem (CID 19171011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).