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

C27H25F2NO5 — CID 154199857

IUPAC3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one
SMILESCOc1cc(C=Cc2cc(F)c(OC)c(NC=CC(=O)c3cccc(F)c3)c2)cc(OC)c1OC
InChIInChI=1S/C27H25F2NO5/c1-32-24-14-18(15-25(33-2)27(24)35-4)9-8-17-12-21(29)26(34-3)22(13-17)30-11-10-23(31)19-6-5-7-20(28)16-19/h5-16,30H,1-4H3
InChIKeyAXXJPXIRTQWAPV-UHFFFAOYSA-N
MW481.50 g/mol
LogP5.98
Rot. Bonds10

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

3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one (PubChem CID 154199857) has the molecular formula C27H25F2NO5 and a molecular weight of 481.50 g/mol. Its IUPAC name is 3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one
PubChem CID154199857
Molecular FormulaC27H25F2NO5
Molecular Weight481.50 g/mol
Exact Mass481.17
IUPAC Name3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one
SMILESCOc1cc(C=Cc2cc(F)c(OC)c(NC=CC(=O)c3cccc(F)c3)c2)cc(OC)c1OC
InChIInChI=1S/C27H25F2NO5/c1-32-24-14-18(15-25(33-2)27(24)35-4)9-8-17-12-21(29)26(34-3)22(13-17)30-11-10-23(31)19-6-5-7-20(28)16-19/h5-16,30H,1-4H3
InChIKeyAXXJPXIRTQWAPV-UHFFFAOYSA-N
XLogP5.98
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 55.98
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
(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
(Z)-3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one
CID 134378486
3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 154201716
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-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
CID 154196778
1-(3-fluoro-4-methoxyphenyl)-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154345209
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
(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
carbanide;(Z)-1-(3-hydroxybenzene-4-id-1-yl)-3-[3-hydroxy-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one;uranium(2+)
CID 163792781
1-phenyl-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154121936

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one (CID 154199857) is 3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one is COc1cc(C=Cc2cc(F)c(OC)c(NC=CC(=O)c3cccc(F)c3)c2)cc(OC)c1OC.
What is the InChIKey of 3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one?
The InChIKey is AXXJPXIRTQWAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2NO5/c1-32-24-14-18(15-25(33-2)27(24)35-4)9-8-17-12-21(29)26(34-3)22(13-17)30-11-10-23(31)19-6-5-7-20(28)16-19/h5-16,30H,1-4H3.
What are the key properties of 3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one?
3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one has a molecular weight of 481.50 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 154199857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).