methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanoate

C21H22BrNO4 — CID 42920394

IUPACmethyl 3-(4-bromophenyl)-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanoate
SMILESCCOc1ccc(/C=C/C(=O)NC(CC(=O)OC)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H22BrNO4/c1-3-27-18-11-4-15(5-12-18)6-13-20(24)23-19(14-21(25)26-2)16-7-9-17(22)10-8-16/h4-13,19H,3,14H2,1-2H3,(H,23,24)/b13-6+
InChIKeyRTSDZPNQDPIOCF-AWNIVKPZSA-N
MW432.31 g/mol
LogP4.28
Rot. Bonds8

About methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanoate

methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanoate (PubChem CID 42920394) has the molecular formula C21H22BrNO4 and a molecular weight of 432.31 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanoate
PubChem CID42920394
Molecular FormulaC21H22BrNO4
Molecular Weight432.31 g/mol
Exact Mass431.07
IUPAC Namemethyl 3-(4-bromophenyl)-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanoate
SMILESCCOc1ccc(/C=C/C(=O)NC(CC(=O)OC)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H22BrNO4/c1-3-27-18-11-4-15(5-12-18)6-13-20(24)23-19(14-21(25)26-2)16-7-9-17(22)10-8-16/h4-13,19H,3,14H2,1-2H3,(H,23,24)/b13-6+
InChIKeyRTSDZPNQDPIOCF-AWNIVKPZSA-N
XLogP4.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 54.28
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

methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 134015817
3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[1-(4-bromophenyl)propyl]prop-2-enamide
CID 76854317
methyl 3-(4-bromophenyl)-3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 134015744
[(2S)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937578
methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate
CID 76872215
methyl 3-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoylamino]-3-(4-methylphenyl)propanoate
CID 55440355
methyl 3-(4-bromophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoate
CID 55440032
(E)-N-(1-aminobutan-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 82354337
propan-2-yl 3-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 24516732
3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880500
methyl (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277862
(E)-3-(4-tert-butylphenyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]prop-2-enamide
CID 30384346

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanoate (CID 42920394) is methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanoate is CCOc1ccc(/C=C/C(=O)NC(CC(=O)OC)c2ccc(Br)cc2)cc1.
What is the InChIKey of methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanoate?
The InChIKey is RTSDZPNQDPIOCF-AWNIVKPZSA-N. The full InChI is InChI=1S/C21H22BrNO4/c1-3-27-18-11-4-15(5-12-18)6-13-20(24)23-19(14-21(25)26-2)16-7-9-17(22)10-8-16/h4-13,19H,3,14H2,1-2H3,(H,23,24)/b13-6+.
What are the key properties of methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanoate?
methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanoate has a molecular weight of 432.31 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 42920394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).