butyl 4-[(2,4-difluorophenyl)carbamoylamino]benzoate

C18H18F2N2O3 — CID 46859665

IUPACbutyl 4-[(2,4-difluorophenyl)carbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C18H18F2N2O3/c1-2-3-10-25-17(23)12-4-7-14(8-5-12)21-18(24)22-16-9-6-13(19)11-15(16)20/h4-9,11H,2-3,10H2,1H3,(H2,21,22,24)
InChIKeyJYOVRRFXVBGCHH-UHFFFAOYSA-N
MW348.35 g/mol
LogP4.57
Rot. Bonds6

About butyl 4-[(2,4-difluorophenyl)carbamoylamino]benzoate

butyl 4-[(2,4-difluorophenyl)carbamoylamino]benzoate (PubChem CID 46859665) has the molecular formula C18H18F2N2O3 and a molecular weight of 348.35 g/mol. Its IUPAC name is butyl 4-[(2,4-difluorophenyl)carbamoylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(2,4-difluorophenyl)carbamoylamino]benzoate
PubChem CID46859665
Molecular FormulaC18H18F2N2O3
Molecular Weight348.35 g/mol
Exact Mass348.13
IUPAC Namebutyl 4-[(2,4-difluorophenyl)carbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C18H18F2N2O3/c1-2-3-10-25-17(23)12-4-7-14(8-5-12)21-18(24)22-16-9-6-13(19)11-15(16)20/h4-9,11H,2-3,10H2,1H3,(H2,21,22,24)
InChIKeyJYOVRRFXVBGCHH-UHFFFAOYSA-N
XLogP4.57
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 54.57
H-Bond Donors ≤ 52
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-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
butyl 4-[(2,4-difluorobenzoyl)amino]benzoate
CID 7760837
1-(2,4-difluorophenyl)-3-(3,4-dipropoxyphenyl)urea
CID 2554098
1-[4-(diethylamino)phenyl]-3-(2,4-difluorophenyl)urea
CID 970808
butyl 4-[2-(4-fluorophenoxy)butanoylamino]benzoate
CID 46763449
ethyl 4-[(2,4,6-trifluorophenyl)carbamoylamino]benzoate
CID 59825425
butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate
CID 7228837
butyl 4-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate
CID 46920237
butyl 4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoate
CID 7927008
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-ethoxybenzoate
CID 2356763
butyl 4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoate
CID 108802532
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2,4-difluorophenyl)carbamoylamino]benzoate?
The IUPAC name of butyl 4-[(2,4-difluorophenyl)carbamoylamino]benzoate (CID 46859665) is butyl 4-[(2,4-difluorophenyl)carbamoylamino]benzoate.
What is the SMILES notation for butyl 4-[(2,4-difluorophenyl)carbamoylamino]benzoate?
The canonical SMILES for butyl 4-[(2,4-difluorophenyl)carbamoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)Nc2ccc(F)cc2F)cc1.
What is the InChIKey of butyl 4-[(2,4-difluorophenyl)carbamoylamino]benzoate?
The InChIKey is JYOVRRFXVBGCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O3/c1-2-3-10-25-17(23)12-4-7-14(8-5-12)21-18(24)22-16-9-6-13(19)11-15(16)20/h4-9,11H,2-3,10H2,1H3,(H2,21,22,24).
What are the key properties of butyl 4-[(2,4-difluorophenyl)carbamoylamino]benzoate?
butyl 4-[(2,4-difluorophenyl)carbamoylamino]benzoate has a molecular weight of 348.35 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2,4-difluorophenyl)carbamoylamino]benzoate is sourced from PubChem (CID 46859665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).