[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate

C20H20BrNO5 — CID 71954149

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(C=CC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)c1
InChIInChI=1S/C20H20BrNO5/c1-13-10-15(5-7-17(13)21)22-19(23)12-27-20(24)9-4-14-11-16(25-2)6-8-18(14)26-3/h4-11H,12H2,1-3H3,(H,22,23)
InChIKeyVHHRYVRZJILWJS-UHFFFAOYSA-N
MW434.29 g/mol
LogP3.97
Rot. Bonds7

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 71954149) has the molecular formula C20H20BrNO5 and a molecular weight of 434.29 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
PubChem CID71954149
Molecular FormulaC20H20BrNO5
Molecular Weight434.29 g/mol
Exact Mass433.05
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(C=CC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)c1
InChIInChI=1S/C20H20BrNO5/c1-13-10-15(5-7-17(13)21)22-19(23)12-27-20(24)9-4-14-11-16(25-2)6-8-18(14)26-3/h4-11H,12H2,1-3H3,(H,22,23)
InChIKeyVHHRYVRZJILWJS-UHFFFAOYSA-N
XLogP3.97
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653938
[2-(3,4-difluoroanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653913
[2-(4-acetylanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653984
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 5076449
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 4563686
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2613632
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949456
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 26750295
4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate
CID 5200911
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949588
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (Z)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2120781
(2-benzamido-2-oxoethyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653761

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate (CID 71954149) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate is COc1ccc(OC)c(C=CC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)c1.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is VHHRYVRZJILWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO5/c1-13-10-15(5-7-17(13)21)22-19(23)12-27-20(24)9-4-14-11-16(25-2)6-8-18(14)26-3/h4-11H,12H2,1-3H3,(H,22,23).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 434.29 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 71954149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).