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

C18H17BrN2O3 — CID 108908681

IUPACethyl 2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N/C=C/c1ccc(Br)cc1
InChIInChI=1S/C18H17BrN2O3/c1-2-24-17(22)15-5-3-4-6-16(15)21-18(23)20-12-11-13-7-9-14(19)10-8-13/h3-12H,2H2,1H3,(H2,20,21,23)/b12-11+
InChIKeyZLFKLAPPWWLYBX-VAWYXSNFSA-N
MW389.25 g/mol
LogP4.42
Rot. Bonds5

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

ethyl 2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]benzoate (PubChem CID 108908681) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]benzoate
PubChem CID108908681
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC Nameethyl 2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N/C=C/c1ccc(Br)cc1
InChIInChI=1S/C18H17BrN2O3/c1-2-24-17(22)15-5-3-4-6-16(15)21-18(23)20-12-11-13-7-9-14(19)10-8-13/h3-12H,2H2,1H3,(H2,20,21,23)/b12-11+
InChIKeyZLFKLAPPWWLYBX-VAWYXSNFSA-N
XLogP4.42
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2-hydroxyphenyl)urea
CID 108908757
2-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]benzamide
CID 108907397
ethyl 2-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]benzoate
CID 108914575
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate
CID 724690
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(4-ethylphenyl)urea
CID 108908815
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2-nitrophenyl)urea
CID 108908653
ethyl 2-(propanoylamino)benzoate
CID 4190428
1-(2-ethylphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907781
butyl 2-[[(E)-2-(2-chlorophenyl)ethenyl]carbamoylamino]benzoate
CID 108904666
butyl 2-[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]benzoate
CID 108904294
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
ethyl 2-[(5-bromo-2-methoxybenzoyl)amino]benzoate
CID 110428281

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]benzoate (CID 108908681) is ethyl 2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)N/C=C/c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]benzoate?
The InChIKey is ZLFKLAPPWWLYBX-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c1-2-24-17(22)15-5-3-4-6-16(15)21-18(23)20-12-11-13-7-9-14(19)10-8-13/h3-12H,2H2,1H3,(H2,20,21,23)/b12-11+.
What are the key properties of ethyl 2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]benzoate?
ethyl 2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]benzoate has a molecular weight of 389.25 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]benzoate is sourced from PubChem (CID 108908681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).