(E)-3-(3-fluoro-4-phosphanylphenyl)-1-(2-hydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one

C18H18FO3P — CID 170079702

IUPAC(E)-3-(3-fluoro-4-phosphanylphenyl)-1-(2-hydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one
SMILESCOc1c(C)cc(C)c(O)c1C(=O)/C=C/c1ccc(P)c(F)c1
InChIInChI=1S/C18H18FO3P/c1-10-8-11(2)18(22-3)16(17(10)21)14(20)6-4-12-5-7-15(23)13(19)9-12/h4-9,21H,23H2,1-3H3/b6-4+
InChIKeyNTXYIVSZNIGUAE-GQCTYLIASA-N
MW332.31 g/mol
LogP3.55
Rot. Bonds4

About (E)-3-(3-fluoro-4-phosphanylphenyl)-1-(2-hydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one

(E)-3-(3-fluoro-4-phosphanylphenyl)-1-(2-hydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one (PubChem CID 170079702) has the molecular formula C18H18FO3P and a molecular weight of 332.31 g/mol. Its IUPAC name is (E)-3-(3-fluoro-4-phosphanylphenyl)-1-(2-hydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-fluoro-4-phosphanylphenyl)-1-(2-hydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one
PubChem CID170079702
Molecular FormulaC18H18FO3P
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name(E)-3-(3-fluoro-4-phosphanylphenyl)-1-(2-hydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one
SMILESCOc1c(C)cc(C)c(O)c1C(=O)/C=C/c1ccc(P)c(F)c1
InChIInChI=1S/C18H18FO3P/c1-10-8-11(2)18(22-3)16(17(10)21)14(20)6-4-12-5-7-15(23)13(19)9-12/h4-9,21H,23H2,1-3H3/b6-4+
InChIKeyNTXYIVSZNIGUAE-GQCTYLIASA-N
XLogP3.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(3-fluoro-4-phosphanylphenyl)-1-(2-hydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3,4-difluorophenyl)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 169018344
4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxy-5-methylbenzaldehyde
CID 90788180
(E)-3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9033187
(E)-3-(4-fluorophenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 169018324
(E)-3-(4-phosphanylphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 170079748
(E)-1-(2,6-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8853497
(E)-3-(4-hydroxyphenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 169018349
(E)-3-(3,4-dimethoxyphenyl)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one
CID 5348764
(E)-1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one
CID 132536610
(E)-3-(3,5-difluoro-4-methoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 10215648
4-[3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2,6-dimethylbenzoic acid
CID 87118213
3-(3-hydroxy-4-methoxyphenyl)-1-(6-hydroxy-2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 76512273

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluoro-4-phosphanylphenyl)-1-(2-hydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-fluoro-4-phosphanylphenyl)-1-(2-hydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one (CID 170079702) is (E)-3-(3-fluoro-4-phosphanylphenyl)-1-(2-hydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-fluoro-4-phosphanylphenyl)-1-(2-hydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-fluoro-4-phosphanylphenyl)-1-(2-hydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one is COc1c(C)cc(C)c(O)c1C(=O)/C=C/c1ccc(P)c(F)c1.
What is the InChIKey of (E)-3-(3-fluoro-4-phosphanylphenyl)-1-(2-hydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one?
The InChIKey is NTXYIVSZNIGUAE-GQCTYLIASA-N. The full InChI is InChI=1S/C18H18FO3P/c1-10-8-11(2)18(22-3)16(17(10)21)14(20)6-4-12-5-7-15(23)13(19)9-12/h4-9,21H,23H2,1-3H3/b6-4+.
What are the key properties of (E)-3-(3-fluoro-4-phosphanylphenyl)-1-(2-hydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one?
(E)-3-(3-fluoro-4-phosphanylphenyl)-1-(2-hydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one has a molecular weight of 332.31 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluoro-4-phosphanylphenyl)-1-(2-hydroxy-6-methoxy-3,5-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 170079702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).