ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate

C18H16BrNO3 — CID 2189654

IUPACethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H16BrNO3/c1-2-23-18(22)14-5-9-16(10-6-14)20-12-11-17(21)13-3-7-15(19)8-4-13/h3-12,20H,2H2,1H3/b12-11+
InChIKeyUORBQNOYOKPNNI-VAWYXSNFSA-N
MW374.23 g/mol
LogP4.43
Rot. Bonds6

About ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate

ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 2189654) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate
PubChem CID2189654
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Nameethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H16BrNO3/c1-2-23-18(22)14-5-9-16(10-6-14)20-12-11-17(21)13-3-7-15(19)8-4-13/h3-12,20H,2H2,1H3/b12-11+
InChIKeyUORBQNOYOKPNNI-VAWYXSNFSA-N
XLogP4.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 781815
ethyl 4-[[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]amino]benzoate
CID 39388469
(E)-3-(4-bromoanilino)-1-phenylprop-2-en-1-one
CID 2244710
methyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 98670386
(E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 51042955
ethyl 4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoate
CID 126182646
ethyl 3-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 39346398
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
CID 11196819
methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate
CID 870651
4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 890469
ethyl 4-[[4-(4-bromophenyl)-4-oxobut-1-en-2-yl]amino]benzoate
CID 2291127

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate (CID 2189654) is ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate is CCOC(=O)c1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is UORBQNOYOKPNNI-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-2-23-18(22)14-5-9-16(10-6-14)20-12-11-17(21)13-3-7-15(19)8-4-13/h3-12,20H,2H2,1H3/b12-11+.
What are the key properties of ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate?
ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 374.23 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 2189654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).