(E)-1-(2,5-dimethoxyphenyl)-3-(4-fluoro-2-methylanilino)prop-2-en-1-one

C18H18FNO3 — CID 46858448

IUPAC(E)-1-(2,5-dimethoxyphenyl)-3-(4-fluoro-2-methylanilino)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)/C=C/Nc2ccc(F)cc2C)c1
InChIInChI=1S/C18H18FNO3/c1-12-10-13(19)4-6-16(12)20-9-8-17(21)15-11-14(22-2)5-7-18(15)23-3/h4-11,20H,1-3H3/b9-8+
InChIKeyHXZXYRPVIVLMCQ-CMDGGOBGSA-N
MW315.34 g/mol
LogP3.96
Rot. Bonds6

About (E)-1-(2,5-dimethoxyphenyl)-3-(4-fluoro-2-methylanilino)prop-2-en-1-one

(E)-1-(2,5-dimethoxyphenyl)-3-(4-fluoro-2-methylanilino)prop-2-en-1-one (PubChem CID 46858448) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is (E)-1-(2,5-dimethoxyphenyl)-3-(4-fluoro-2-methylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethoxyphenyl)-3-(4-fluoro-2-methylanilino)prop-2-en-1-one
PubChem CID46858448
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name(E)-1-(2,5-dimethoxyphenyl)-3-(4-fluoro-2-methylanilino)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)/C=C/Nc2ccc(F)cc2C)c1
InChIInChI=1S/C18H18FNO3/c1-12-10-13(19)4-6-16(12)20-9-8-17(21)15-11-14(22-2)5-7-18(15)23-3/h4-11,20H,1-3H3/b9-8+
InChIKeyHXZXYRPVIVLMCQ-CMDGGOBGSA-N
XLogP3.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.96
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

(E)-1-(2,5-dimethoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 46858431
(E)-1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-en-1-one
CID 51045980
(E)-3-(2,4-difluoroanilino)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2179083
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 11046554
(E)-3-(4-chloro-2-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6188155
(E)-1-(2,5-dimethoxyphenyl)-3-(2,5-dimethylphenyl)prop-2-en-1-one
CID 7947875
(E)-1-(4-tert-butylphenyl)-3-(2,5-dimethoxyanilino)prop-2-en-1-one
CID 139030217
1-(2,4-difluorophenyl)-3-(4-methoxy-2-methylphenyl)urea
CID 972200
(E)-1-(2,5-dimethoxyanilino)-4,4-dimethylpent-1-en-3-one
CID 2188681
N-(4-fluoro-2-methylphenyl)-2-(4-methoxyphenyl)acetamide
CID 2676308
(E)-1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4,5-dihydroxyphenyl)prop-2-en-1-one
CID 5471282
N-(4-fluoro-2-methylphenyl)-3-methoxynaphthalene-2-carboxamide
CID 7924533

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethoxyphenyl)-3-(4-fluoro-2-methylanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethoxyphenyl)-3-(4-fluoro-2-methylanilino)prop-2-en-1-one (CID 46858448) is (E)-1-(2,5-dimethoxyphenyl)-3-(4-fluoro-2-methylanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethoxyphenyl)-3-(4-fluoro-2-methylanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethoxyphenyl)-3-(4-fluoro-2-methylanilino)prop-2-en-1-one is COc1ccc(OC)c(C(=O)/C=C/Nc2ccc(F)cc2C)c1.
What is the InChIKey of (E)-1-(2,5-dimethoxyphenyl)-3-(4-fluoro-2-methylanilino)prop-2-en-1-one?
The InChIKey is HXZXYRPVIVLMCQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-12-10-13(19)4-6-16(12)20-9-8-17(21)15-11-14(22-2)5-7-18(15)23-3/h4-11,20H,1-3H3/b9-8+.
What are the key properties of (E)-1-(2,5-dimethoxyphenyl)-3-(4-fluoro-2-methylanilino)prop-2-en-1-one?
(E)-1-(2,5-dimethoxyphenyl)-3-(4-fluoro-2-methylanilino)prop-2-en-1-one has a molecular weight of 315.34 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dimethoxyphenyl)-3-(4-fluoro-2-methylanilino)prop-2-en-1-one is sourced from PubChem (CID 46858448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).