(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]-5,6,7-trimethoxychromen-4-one

C19H17FO6 — CID 118908232

IUPAC(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]-5,6,7-trimethoxychromen-4-one
SMILESCOc1cc2c(c(OC)c1OC)C(=O)/C(=C/c1ccc(O)c(F)c1)CO2
InChIInChI=1S/C19H17FO6/c1-23-15-8-14-16(19(25-3)18(15)24-2)17(22)11(9-26-14)6-10-4-5-13(21)12(20)7-10/h4-8,21H,9H2,1-3H3/b11-6+
InChIKeyVDRQRNJTYRZCBB-IZZDOVSWSA-N
MW360.34 g/mol
LogP3.22
Rot. Bonds4

About (3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]-5,6,7-trimethoxychromen-4-one

(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]-5,6,7-trimethoxychromen-4-one (PubChem CID 118908232) has the molecular formula C19H17FO6 and a molecular weight of 360.34 g/mol. Its IUPAC name is (3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]-5,6,7-trimethoxychromen-4-one.

Molecular Properties

Compound Name(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]-5,6,7-trimethoxychromen-4-one
PubChem CID118908232
Molecular FormulaC19H17FO6
Molecular Weight360.34 g/mol
Exact Mass360.10
IUPAC Name(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]-5,6,7-trimethoxychromen-4-one
SMILESCOc1cc2c(c(OC)c1OC)C(=O)/C(=C/c1ccc(O)c(F)c1)CO2
InChIInChI=1S/C19H17FO6/c1-23-15-8-14-16(19(25-3)18(15)24-2)17(22)11(9-26-14)6-10-4-5-13(21)12(20)7-10/h4-8,21H,9H2,1-3H3/b11-6+
InChIKeyVDRQRNJTYRZCBB-IZZDOVSWSA-N
XLogP3.22
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-7,8-dimethoxychromen-4-one
CID 122182397
(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-5,6-dihydroxychromen-4-one
CID 162679170
(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxychromen-4-one
CID 24662437
(3E)-6-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]chromen-4-one
CID 31247389
(3E)-3-[(3,4-difluorophenyl)methylidene]-5,7-dimethylchromen-4-one
CID 60583274
[(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-4-oxochromen-5-yl] acetate
CID 73212812
(3E)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-5,7-dimethylchromen-4-one
CID 60583292
(3E)-7-ethoxy-3-[(3-hydroxy-4-methoxyphenyl)methylidene]chromen-4-one
CID 24987392
3-[(3-chloro-4,5-dimethoxyphenyl)methylidene]chromen-4-one
CID 3533447
(3E)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one
CID 8861986
(3E)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methylidene]chromen-4-one
CID 15484393
(2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
CID 127035000

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]-5,6,7-trimethoxychromen-4-one?
The IUPAC name of (3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]-5,6,7-trimethoxychromen-4-one (CID 118908232) is (3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]-5,6,7-trimethoxychromen-4-one.
What is the SMILES notation for (3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]-5,6,7-trimethoxychromen-4-one?
The canonical SMILES for (3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]-5,6,7-trimethoxychromen-4-one is COc1cc2c(c(OC)c1OC)C(=O)/C(=C/c1ccc(O)c(F)c1)CO2.
What is the InChIKey of (3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]-5,6,7-trimethoxychromen-4-one?
The InChIKey is VDRQRNJTYRZCBB-IZZDOVSWSA-N. The full InChI is InChI=1S/C19H17FO6/c1-23-15-8-14-16(19(25-3)18(15)24-2)17(22)11(9-26-14)6-10-4-5-13(21)12(20)7-10/h4-8,21H,9H2,1-3H3/b11-6+.
What are the key properties of (3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]-5,6,7-trimethoxychromen-4-one?
(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]-5,6,7-trimethoxychromen-4-one has a molecular weight of 360.34 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]-5,6,7-trimethoxychromen-4-one is sourced from PubChem (CID 118908232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).