ethyl (E)-3-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]phenyl]prop-2-enoate

C19H18BrNO3 — CID 174881127

IUPACethyl (E)-3-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1NCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H18BrNO3/c1-2-24-19(23)12-9-14-5-3-4-6-17(14)21-13-18(22)15-7-10-16(20)11-8-15/h3-12,21H,2,13H2,1H3/b12-9+
InChIKeyQPOIAPUWVVIGSX-FMIVXFBMSA-N
MW388.26 g/mol
LogP4.32
Rot. Bonds7

About ethyl (E)-3-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]phenyl]prop-2-enoate (PubChem CID 174881127) has the molecular formula C19H18BrNO3 and a molecular weight of 388.26 g/mol. Its IUPAC name is ethyl (E)-3-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]phenyl]prop-2-enoate
PubChem CID174881127
Molecular FormulaC19H18BrNO3
Molecular Weight388.26 g/mol
Exact Mass387.05
IUPAC Nameethyl (E)-3-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1NCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H18BrNO3/c1-2-24-19(23)12-9-14-5-3-4-6-17(14)21-13-18(22)15-7-10-16(20)11-8-15/h3-12,21H,2,13H2,1H3/b12-9+
InChIKeyQPOIAPUWVVIGSX-FMIVXFBMSA-N
XLogP4.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 54.32
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

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CID 175393232
ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
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2-(2-benzoylanilino)-1-(4-bromophenyl)ethanone
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ethyl 3-[2-(6-methylidenehexadecylamino)phenyl]prop-2-enoate
CID 70505593
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106
ethyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807744
ethyl (E)-3-[2-(3-bromophenyl)phenyl]prop-2-enoate
CID 86585374
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
CID 87755101
CID 87755101
ethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate
CID 169480754

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]phenyl]prop-2-enoate (CID 174881127) is ethyl (E)-3-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccccc1NCC(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl (E)-3-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]phenyl]prop-2-enoate?
The InChIKey is QPOIAPUWVVIGSX-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H18BrNO3/c1-2-24-19(23)12-9-14-5-3-4-6-17(14)21-13-18(22)15-7-10-16(20)11-8-15/h3-12,21H,2,13H2,1H3/b12-9+.
What are the key properties of ethyl (E)-3-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]phenyl]prop-2-enoate has a molecular weight of 388.26 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[[2-(4-bromophenyl)-2-oxoethyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 174881127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).