(E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one

C17H15FO4 — CID 15945377

IUPAC(E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OC)c(O)c2)c(F)c1
InChIInChI=1S/C17H15FO4/c1-21-12-5-6-13(14(18)10-12)15(19)7-3-11-4-8-17(22-2)16(20)9-11/h3-10,20H,1-2H3/b7-3+
InChIKeyLSAKQFWYEUULDK-XVNBXDOJSA-N
MW302.30 g/mol
LogP3.44
Rot. Bonds5

About (E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one

(E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one (PubChem CID 15945377) has the molecular formula C17H15FO4 and a molecular weight of 302.30 g/mol. Its IUPAC name is (E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
PubChem CID15945377
Molecular FormulaC17H15FO4
Molecular Weight302.30 g/mol
Exact Mass302.10
IUPAC Name(E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OC)c(O)c2)c(F)c1
InChIInChI=1S/C17H15FO4/c1-21-12-5-6-13(14(18)10-12)15(19)7-3-11-4-8-17(22-2)16(20)9-11/h3-10,20H,1-2H3/b7-3+
InChIKeyLSAKQFWYEUULDK-XVNBXDOJSA-N
XLogP3.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 53.44
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

Vanillin
CID 1183
Curcumin
CID 969516
Vanillic Acid
CID 8468
Tetrahydrocurcumin
CID 124072
Ethylvanillin
CID 8467
Acetovanillone
CID 2214
Zingerone
CID 31211
Calycosin
CID 5280448
Demethoxycurcumin
CID 5469424
Paradol
CID 94378
Acetosyringone
CID 17198
Isovanillin
CID 12127

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one (CID 15945377) is (E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(OC)c(O)c2)c(F)c1.
What is the InChIKey of (E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is LSAKQFWYEUULDK-XVNBXDOJSA-N. The full InChI is InChI=1S/C17H15FO4/c1-21-12-5-6-13(14(18)10-12)15(19)7-3-11-4-8-17(22-2)16(20)9-11/h3-10,20H,1-2H3/b7-3+.
What are the key properties of (E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one?
(E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 302.30 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 15945377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).