ethyl 4-[3-[(3-fluorophenyl)carbamoylamino]-1-(4-methylphenyl)propoxy]benzoate

C26H27FN2O4 — CID 57344817

IUPACethyl 4-[3-[(3-fluorophenyl)carbamoylamino]-1-(4-methylphenyl)propoxy]benzoate
SMILESCCOC(=O)c1ccc(OC(CCNC(=O)Nc2cccc(F)c2)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H27FN2O4/c1-3-32-25(30)20-11-13-23(14-12-20)33-24(19-9-7-18(2)8-10-19)15-16-28-26(31)29-22-6-4-5-21(27)17-22/h4-14,17,24H,3,15-16H2,1-2H3,(H2,28,29,31)
InChIKeyCYEQBGYSUKDTHT-UHFFFAOYSA-N
MW450.51 g/mol
LogP5.64
Rot. Bonds9

About ethyl 4-[3-[(3-fluorophenyl)carbamoylamino]-1-(4-methylphenyl)propoxy]benzoate

ethyl 4-[3-[(3-fluorophenyl)carbamoylamino]-1-(4-methylphenyl)propoxy]benzoate (PubChem CID 57344817) has the molecular formula C26H27FN2O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is ethyl 4-[3-[(3-fluorophenyl)carbamoylamino]-1-(4-methylphenyl)propoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(3-fluorophenyl)carbamoylamino]-1-(4-methylphenyl)propoxy]benzoate
PubChem CID57344817
Molecular FormulaC26H27FN2O4
Molecular Weight450.51 g/mol
Exact Mass450.20
IUPAC Nameethyl 4-[3-[(3-fluorophenyl)carbamoylamino]-1-(4-methylphenyl)propoxy]benzoate
SMILESCCOC(=O)c1ccc(OC(CCNC(=O)Nc2cccc(F)c2)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H27FN2O4/c1-3-32-25(30)20-11-13-23(14-12-20)33-24(19-9-7-18(2)8-10-19)15-16-28-26(31)29-22-6-4-5-21(27)17-22/h4-14,17,24H,3,15-16H2,1-2H3,(H2,28,29,31)
InChIKeyCYEQBGYSUKDTHT-UHFFFAOYSA-N
XLogP5.64
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[3-[(3-fluorophenyl)carbamoylamino]-1-(4-methylphenyl)propoxy]benzoate with MolForge

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Related Compounds

1-(3-aminobutyl)-3-(3-fluorophenyl)urea
CID 63253702
1-(3-fluorophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874691
ethyl 3-(3-methylbutylcarbamoylamino)benzoate
CID 47221049
ethyl 7-[(3-fluorophenyl)carbamoylamino]heptanoate
CID 52658487
ethyl 3-(propylcarbamoylamino)benzoate
CID 19169955
4-[3-(1-adamantylcarbamoylamino)-1-(4-ethoxycarbonylphenyl)propoxy]benzoic acid
CID 57343987
diethyl 5-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]oxybenzene-1,3-dicarboxylate
CID 8740613
N-(3-fluorophenyl)-2-(4-methylphenoxy)propanamide
CID 18076804
[(2S)-4-[(3-ethoxycarbonylphenyl)carbamoylamino]-1-methoxy-1-oxobutan-2-yl]azanium chloride
CID 10689837
1-(3-fluorophenyl)-3-[(4-methylphenyl)methyl]urea
CID 47154197
ethyl 3-[2-(4-methylphenoxy)butanoylamino]benzoate
CID 132652172
ethyl 3-(3-propoxypropylcarbamoylamino)benzoate
CID 3693237

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(3-fluorophenyl)carbamoylamino]-1-(4-methylphenyl)propoxy]benzoate?
The IUPAC name of ethyl 4-[3-[(3-fluorophenyl)carbamoylamino]-1-(4-methylphenyl)propoxy]benzoate (CID 57344817) is ethyl 4-[3-[(3-fluorophenyl)carbamoylamino]-1-(4-methylphenyl)propoxy]benzoate.
What is the SMILES notation for ethyl 4-[3-[(3-fluorophenyl)carbamoylamino]-1-(4-methylphenyl)propoxy]benzoate?
The canonical SMILES for ethyl 4-[3-[(3-fluorophenyl)carbamoylamino]-1-(4-methylphenyl)propoxy]benzoate is CCOC(=O)c1ccc(OC(CCNC(=O)Nc2cccc(F)c2)c2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[3-[(3-fluorophenyl)carbamoylamino]-1-(4-methylphenyl)propoxy]benzoate?
The InChIKey is CYEQBGYSUKDTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O4/c1-3-32-25(30)20-11-13-23(14-12-20)33-24(19-9-7-18(2)8-10-19)15-16-28-26(31)29-22-6-4-5-21(27)17-22/h4-14,17,24H,3,15-16H2,1-2H3,(H2,28,29,31).
What are the key properties of ethyl 4-[3-[(3-fluorophenyl)carbamoylamino]-1-(4-methylphenyl)propoxy]benzoate?
ethyl 4-[3-[(3-fluorophenyl)carbamoylamino]-1-(4-methylphenyl)propoxy]benzoate has a molecular weight of 450.51 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(3-fluorophenyl)carbamoylamino]-1-(4-methylphenyl)propoxy]benzoate is sourced from PubChem (CID 57344817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).