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

C27H26FNO5 — CID 140697976

IUPAC(Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
SMILESCOc1cc(C=Cc2cc(F)c(OC)c(N/C=C\C(=O)c3ccccc3)c2)cc(OC)c1OC
InChIInChI=1S/C27H26FNO5/c1-31-24-16-19(17-25(32-2)27(24)34-4)11-10-18-14-21(28)26(33-3)22(15-18)29-13-12-23(30)20-8-6-5-7-9-20/h5-17,29H,1-4H3/b11-10?,13-12-
InChIKeyFBGRJUDRJIFADQ-ZMLDSNJFSA-N
MW463.51 g/mol
LogP5.84
Rot. Bonds10

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

(Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one (PubChem CID 140697976) has the molecular formula C27H26FNO5 and a molecular weight of 463.51 g/mol. Its IUPAC name is (Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
PubChem CID140697976
Molecular FormulaC27H26FNO5
Molecular Weight463.51 g/mol
Exact Mass463.18
IUPAC Name(Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
SMILESCOc1cc(C=Cc2cc(F)c(OC)c(N/C=C\C(=O)c3ccccc3)c2)cc(OC)c1OC
InChIInChI=1S/C27H26FNO5/c1-31-24-16-19(17-25(32-2)27(24)34-4)11-10-18-14-21(28)26(33-3)22(15-18)29-13-12-23(30)20-8-6-5-7-9-20/h5-17,29H,1-4H3/b11-10?,13-12-
InChIKeyFBGRJUDRJIFADQ-ZMLDSNJFSA-N
XLogP5.84
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.84
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

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-(3-fluorophenyl)prop-2-en-1-one
CID 154199857
(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
3-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
CID 154196778
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
1-phenyl-3-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 154121936
(Z)-3-[2-hydroxy-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one
CID 118495376
3-[3-bromo-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 154362756
(Z)-1-(2-aminophenyl)-3-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]prop-2-en-1-one
CID 118495394
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one?
The IUPAC name of (Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one (CID 140697976) is (Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one is COc1cc(C=Cc2cc(F)c(OC)c(N/C=C\C(=O)c3ccccc3)c2)cc(OC)c1OC.
What is the InChIKey of (Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one?
The InChIKey is FBGRJUDRJIFADQ-ZMLDSNJFSA-N. The full InChI is InChI=1S/C27H26FNO5/c1-31-24-16-19(17-25(32-2)27(24)34-4)11-10-18-14-21(28)26(33-3)22(15-18)29-13-12-23(30)20-8-6-5-7-9-20/h5-17,29H,1-4H3/b11-10?,13-12-.
What are the key properties of (Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one?
(Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one has a molecular weight of 463.51 g/mol, XLogP of 5.84, 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-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 140697976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).