(E)-1-(4-ethoxyphenyl)-3-(3-fluoro-4-methoxyanilino)prop-2-en-1-one

C18H18FNO3 — CID 46858650

IUPAC(E)-1-(4-ethoxyphenyl)-3-(3-fluoro-4-methoxyanilino)prop-2-en-1-one
SMILESCCOc1ccc(C(=O)/C=C/Nc2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C18H18FNO3/c1-3-23-15-7-4-13(5-8-15)17(21)10-11-20-14-6-9-18(22-2)16(19)12-14/h4-12,20H,3H2,1-2H3/b11-10+
InChIKeyAFHSQBRNDYKFCO-ZHACJKMWSA-N
MW315.34 g/mol
LogP4.04
Rot. Bonds7

About (E)-1-(4-ethoxyphenyl)-3-(3-fluoro-4-methoxyanilino)prop-2-en-1-one

(E)-1-(4-ethoxyphenyl)-3-(3-fluoro-4-methoxyanilino)prop-2-en-1-one (PubChem CID 46858650) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is (E)-1-(4-ethoxyphenyl)-3-(3-fluoro-4-methoxyanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-ethoxyphenyl)-3-(3-fluoro-4-methoxyanilino)prop-2-en-1-one
PubChem CID46858650
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name(E)-1-(4-ethoxyphenyl)-3-(3-fluoro-4-methoxyanilino)prop-2-en-1-one
SMILESCCOc1ccc(C(=O)/C=C/Nc2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C18H18FNO3/c1-3-23-15-7-4-13(5-8-15)17(21)10-11-20-14-6-9-18(22-2)16(19)12-14/h4-12,20H,3H2,1-2H3/b11-10+
InChIKeyAFHSQBRNDYKFCO-ZHACJKMWSA-N
XLogP4.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 54.04
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)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 46858600
(E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51045827
(E)-3-(3,4-dimethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 882690
3-(3-ethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 3931527
(E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one
CID 2290472
3-(3,4-difluoroanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 171146601
3-(4-fluoroanilino)-1-(4-hexoxyphenyl)prop-2-en-1-one
CID 71350265
dimethyl 2-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 46858592
ethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2287929
1-(3-fluoro-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154345209
(E)-1-(3-fluoro-4-methoxyphenyl)pent-2-en-1-one
CID 103454138
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 7550629

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-ethoxyphenyl)-3-(3-fluoro-4-methoxyanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-ethoxyphenyl)-3-(3-fluoro-4-methoxyanilino)prop-2-en-1-one (CID 46858650) is (E)-1-(4-ethoxyphenyl)-3-(3-fluoro-4-methoxyanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-ethoxyphenyl)-3-(3-fluoro-4-methoxyanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-ethoxyphenyl)-3-(3-fluoro-4-methoxyanilino)prop-2-en-1-one is CCOc1ccc(C(=O)/C=C/Nc2ccc(OC)c(F)c2)cc1.
What is the InChIKey of (E)-1-(4-ethoxyphenyl)-3-(3-fluoro-4-methoxyanilino)prop-2-en-1-one?
The InChIKey is AFHSQBRNDYKFCO-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-3-23-15-7-4-13(5-8-15)17(21)10-11-20-14-6-9-18(22-2)16(19)12-14/h4-12,20H,3H2,1-2H3/b11-10+.
What are the key properties of (E)-1-(4-ethoxyphenyl)-3-(3-fluoro-4-methoxyanilino)prop-2-en-1-one?
(E)-1-(4-ethoxyphenyl)-3-(3-fluoro-4-methoxyanilino)prop-2-en-1-one has a molecular weight of 315.34 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-ethoxyphenyl)-3-(3-fluoro-4-methoxyanilino)prop-2-en-1-one is sourced from PubChem (CID 46858650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).