butyl 4-[(2,4-difluorobenzoyl)amino]benzoate

C18H17F2NO3 — CID 7760837

IUPACbutyl 4-[(2,4-difluorobenzoyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C18H17F2NO3/c1-2-3-10-24-18(23)12-4-7-14(8-5-12)21-17(22)15-9-6-13(19)11-16(15)20/h4-9,11H,2-3,10H2,1H3,(H,21,22)
InChIKeyMSRUJIZBTMYBHB-UHFFFAOYSA-N
MW333.33 g/mol
LogP4.17
Rot. Bonds6

About butyl 4-[(2,4-difluorobenzoyl)amino]benzoate

butyl 4-[(2,4-difluorobenzoyl)amino]benzoate (PubChem CID 7760837) has the molecular formula C18H17F2NO3 and a molecular weight of 333.33 g/mol. Its IUPAC name is butyl 4-[(2,4-difluorobenzoyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(2,4-difluorobenzoyl)amino]benzoate
PubChem CID7760837
Molecular FormulaC18H17F2NO3
Molecular Weight333.33 g/mol
Exact Mass333.12
IUPAC Namebutyl 4-[(2,4-difluorobenzoyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C18H17F2NO3/c1-2-3-10-24-18(23)12-4-7-14(8-5-12)21-17(22)15-9-6-13(19)11-16(15)20/h4-9,11H,2-3,10H2,1H3,(H,21,22)
InChIKeyMSRUJIZBTMYBHB-UHFFFAOYSA-N
XLogP4.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[(2,4-difluorophenyl)carbamoylamino]benzoate
CID 46859665
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
2,4-difluoro-N-(4-propoxyphenyl)benzamide
CID 17178087
butyl 4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoate
CID 108802532
N-(4-butylphenyl)-2,4-difluorobenzamide
CID 8961049
butyl 4-[[5-(4-fluorophenyl)-2-methylfuran-3-carbonyl]amino]benzoate
CID 16650910
butyl 4-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate
CID 46920237
2,4-difluoro-N-[4-(2-methoxyethoxy)phenyl]benzamide
CID 17178097
2,4-difluoro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 4796910
butyl 4-[(3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 43909390
butyl 4-[(2-chloro-5-iodobenzoyl)amino]benzoate
CID 2298823
icosyl 2,4-difluorobenzoate
CID 91723271

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2,4-difluorobenzoyl)amino]benzoate?
The IUPAC name of butyl 4-[(2,4-difluorobenzoyl)amino]benzoate (CID 7760837) is butyl 4-[(2,4-difluorobenzoyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(2,4-difluorobenzoyl)amino]benzoate?
The canonical SMILES for butyl 4-[(2,4-difluorobenzoyl)amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2ccc(F)cc2F)cc1.
What is the InChIKey of butyl 4-[(2,4-difluorobenzoyl)amino]benzoate?
The InChIKey is MSRUJIZBTMYBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO3/c1-2-3-10-24-18(23)12-4-7-14(8-5-12)21-17(22)15-9-6-13(19)11-16(15)20/h4-9,11H,2-3,10H2,1H3,(H,21,22).
What are the key properties of butyl 4-[(2,4-difluorobenzoyl)amino]benzoate?
butyl 4-[(2,4-difluorobenzoyl)amino]benzoate has a molecular weight of 333.33 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2,4-difluorobenzoyl)amino]benzoate is sourced from PubChem (CID 7760837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).