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

C19H17BrFNO5 — CID 71823307

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCC(=O)Nc2ccc(Br)cc2F)cc1OC
InChIInChI=1S/C19H17BrFNO5/c1-25-16-7-3-12(9-17(16)26-2)4-8-19(24)27-11-18(23)22-15-6-5-13(20)10-14(15)21/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyNTSVUZJHURCGER-UHFFFAOYSA-N
MW438.25 g/mol
LogP3.80
Rot. Bonds7

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

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 71823307) has the molecular formula C19H17BrFNO5 and a molecular weight of 438.25 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID71823307
Molecular FormulaC19H17BrFNO5
Molecular Weight438.25 g/mol
Exact Mass437.03
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCC(=O)Nc2ccc(Br)cc2F)cc1OC
InChIInChI=1S/C19H17BrFNO5/c1-25-16-7-3-12(9-17(16)26-2)4-8-19(24)27-11-18(23)22-15-6-5-13(20)10-14(15)21/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyNTSVUZJHURCGER-UHFFFAOYSA-N
XLogP3.80
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.25
LogP ≤ 53.80
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-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823262
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726739
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534364
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2495762
[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 27469078
(E)-N-(4-bromo-2-fluorophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 16552810
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486568
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861391
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3335877
[2-(4-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823284
(E)-N-(4-bromo-2-fluorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 53267301
[2-(2,4-dichloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 18286839

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 71823307) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OCC(=O)Nc2ccc(Br)cc2F)cc1OC.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is NTSVUZJHURCGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFNO5/c1-25-16-7-3-12(9-17(16)26-2)4-8-19(24)27-11-18(23)22-15-6-5-13(20)10-14(15)21/h3-10H,11H2,1-2H3,(H,22,23).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 438.25 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 71823307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).