(Z)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methylphenyl)prop-2-en-1-one

C28H28FNO5 — CID 118506959

IUPAC(Z)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C\c2cc(F)c(OC)c(N/C=C\C(=O)c3ccc(C)cc3)c2)cc(OC)c1OC
InChIInChI=1S/C28H28FNO5/c1-18-6-10-21(11-7-18)24(31)12-13-30-23-15-19(14-22(29)27(23)34-4)8-9-20-16-25(32-2)28(35-5)26(17-20)33-3/h6-17,30H,1-5H3/b9-8-,13-12-
InChIKeyWGZPUMIMADAETJ-OZKAYXIQSA-N
MW477.53 g/mol
LogP6.15
Rot. Bonds10

About (Z)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methylphenyl)prop-2-en-1-one

(Z)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 118506959) has the molecular formula C28H28FNO5 and a molecular weight of 477.53 g/mol. Its IUPAC name is (Z)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID118506959
Molecular FormulaC28H28FNO5
Molecular Weight477.53 g/mol
Exact Mass477.20
IUPAC Name(Z)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C\c2cc(F)c(OC)c(N/C=C\C(=O)c3ccc(C)cc3)c2)cc(OC)c1OC
InChIInChI=1S/C28H28FNO5/c1-18-6-10-21(11-7-18)24(31)12-13-30-23-15-19(14-22(29)27(23)34-4)8-9-20-16-25(32-2)28(35-5)26(17-20)33-3/h6-17,30H,1-5H3/b9-8-,13-12-
InChIKeyWGZPUMIMADAETJ-OZKAYXIQSA-N
XLogP6.15
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
CID 140697976
3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
CID 154189228
3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 154201716
3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one
CID 154199857
(Z)-1-(4-methylphenyl)-3-[4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 134378165
1-(2-bromo-3,4,5-trimethoxyphenyl)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154210681
3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 154362756
3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
CID 154196778
(Z)-1-(2-bromo-4,5-dihydroxy-3-methoxyphenyl)-3-[3-fluoro-5-[(Z)-2-(3-hydroxy-4,5-dimethoxyphenyl)ethenyl]-2-methoxyanilino]prop-2-en-1-one
CID 134378275
1-(3-fluoro-4-methoxyphenyl)-3-[4-hydroxy-5-methoxy-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154202208
1-(3-amino-4-methoxyphenyl)-3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154157650
(Z)-1-(4-aminophenyl)-3-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 118495020

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methylphenyl)prop-2-en-1-one (CID 118506959) is (Z)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methylphenyl)prop-2-en-1-one is COc1cc(/C=C\c2cc(F)c(OC)c(N/C=C\C(=O)c3ccc(C)cc3)c2)cc(OC)c1OC.
What is the InChIKey of (Z)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is WGZPUMIMADAETJ-OZKAYXIQSA-N. The full InChI is InChI=1S/C28H28FNO5/c1-18-6-10-21(11-7-18)24(31)12-13-30-23-15-19(14-22(29)27(23)34-4)8-9-20-16-25(32-2)28(35-5)26(17-20)33-3/h6-17,30H,1-5H3/b9-8-,13-12-.
What are the key properties of (Z)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methylphenyl)prop-2-en-1-one?
(Z)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 477.53 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 118506959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).