ethyl 4-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]benzoate

C18H17FN2O3 — CID 108906070

IUPACethyl 4-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N/C=C/c2cccc(F)c2)cc1
InChIInChI=1S/C18H17FN2O3/c1-2-24-17(22)14-6-8-16(9-7-14)21-18(23)20-11-10-13-4-3-5-15(19)12-13/h3-12H,2H2,1H3,(H2,20,21,23)/b11-10+
InChIKeyNQANKFQQBPUICD-ZHACJKMWSA-N
MW328.34 g/mol
LogP3.79
Rot. Bonds5

About ethyl 4-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]benzoate

ethyl 4-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]benzoate (PubChem CID 108906070) has the molecular formula C18H17FN2O3 and a molecular weight of 328.34 g/mol. Its IUPAC name is ethyl 4-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]benzoate
PubChem CID108906070
Molecular FormulaC18H17FN2O3
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Nameethyl 4-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N/C=C/c2cccc(F)c2)cc1
InChIInChI=1S/C18H17FN2O3/c1-2-24-17(22)14-6-8-16(9-7-14)21-18(23)20-11-10-13-4-3-5-15(19)12-13/h3-12H,2H2,1H3,(H2,20,21,23)/b11-10+
InChIKeyNQANKFQQBPUICD-ZHACJKMWSA-N
XLogP3.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethoxyphenyl)-3-[(E)-2-(3-fluorophenyl)ethenyl]urea
CID 108906155
ethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate
CID 138543086
1-(4-bromophenyl)-3-[(E)-2-(3-fluorophenyl)ethenyl]urea
CID 108906048
1-[4-(dimethylamino)phenyl]-3-[(E)-2-(3-fluorophenyl)ethenyl]urea
CID 108906262
2-[4-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]phenyl]acetic acid
CID 108906208
ethyl N-[2-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]ethyl]carbamate
CID 108906414
butyl 4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoate
CID 7927008
1-(2-ethyl-6-methylphenyl)-3-[(E)-2-(3-fluorophenyl)ethenyl]urea
CID 108906142
1-(4-amino-3-chlorophenyl)-3-[(E)-2-(3-fluorophenyl)ethenyl]urea
CID 108906166
1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(3-hydroxyphenyl)urea
CID 108906051
1-(4-acetylphenyl)-3-[(E)-2-(3-methylphenyl)ethenyl]urea
CID 108905411
1-(3-fluorophenyl)-3-[(E)-2-phenylethenyl]urea
CID 108903344

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]benzoate (CID 108906070) is ethyl 4-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)N/C=C/c2cccc(F)c2)cc1.
What is the InChIKey of ethyl 4-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]benzoate?
The InChIKey is NQANKFQQBPUICD-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H17FN2O3/c1-2-24-17(22)14-6-8-16(9-7-14)21-18(23)20-11-10-13-4-3-5-15(19)12-13/h3-12H,2H2,1H3,(H2,20,21,23)/b11-10+.
What are the key properties of ethyl 4-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]benzoate?
ethyl 4-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]benzoate has a molecular weight of 328.34 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]benzoate is sourced from PubChem (CID 108906070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).