(Z)-1-(2-difluoroboranyloxy-5-methylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

C17H15BF2O3 — CID 99770832

IUPAC(Z)-1-(2-difluoroboranyloxy-5-methylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C\C(=O)c2cc(C)ccc2OB(F)F)cc1
InChIInChI=1S/C17H15BF2O3/c1-12-3-10-17(23-18(19)20)15(11-12)16(21)9-6-13-4-7-14(22-2)8-5-13/h3-11H,1-2H3/b9-6-
InChIKeyYRKFMNNOQOVKIN-TWGQIWQCSA-N
MW316.11 g/mol
LogP4.20
Rot. Bonds6

About (Z)-1-(2-difluoroboranyloxy-5-methylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

(Z)-1-(2-difluoroboranyloxy-5-methylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 99770832) has the molecular formula C17H15BF2O3 and a molecular weight of 316.11 g/mol. Its IUPAC name is (Z)-1-(2-difluoroboranyloxy-5-methylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(2-difluoroboranyloxy-5-methylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID99770832
Molecular FormulaC17H15BF2O3
Molecular Weight316.11 g/mol
Exact Mass316.11
IUPAC Name(Z)-1-(2-difluoroboranyloxy-5-methylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C\C(=O)c2cc(C)ccc2OB(F)F)cc1
InChIInChI=1S/C17H15BF2O3/c1-12-3-10-17(23-18(19)20)15(11-12)16(21)9-6-13-4-7-14(22-2)8-5-13/h3-11H,1-2H3/b9-6-
InChIKeyYRKFMNNOQOVKIN-TWGQIWQCSA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.11
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-1-(2-difluoroboranyloxy-5-methylphenyl)-3-(4-methoxyphenyl)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

[2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate
CID 3721113
(E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 7515327
3-(4-methoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 3441199
N-[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 54182720
3-(3-bromo-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 76878385
[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 3550111
1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 4636794
(E)-1-(2,5-dimethoxyphenyl)-3-(2,5-dimethylphenyl)prop-2-en-1-one
CID 7947875
4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 67994643
(E)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359470
(E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 143338501
(E)-N-(2-fluoro-4-methylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 26522932

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2-difluoroboranyloxy-5-methylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-1-(2-difluoroboranyloxy-5-methylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one (CID 99770832) is (Z)-1-(2-difluoroboranyloxy-5-methylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(2-difluoroboranyloxy-5-methylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(2-difluoroboranyloxy-5-methylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C\C(=O)c2cc(C)ccc2OB(F)F)cc1.
What is the InChIKey of (Z)-1-(2-difluoroboranyloxy-5-methylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is YRKFMNNOQOVKIN-TWGQIWQCSA-N. The full InChI is InChI=1S/C17H15BF2O3/c1-12-3-10-17(23-18(19)20)15(11-12)16(21)9-6-13-4-7-14(22-2)8-5-13/h3-11H,1-2H3/b9-6-.
What are the key properties of (Z)-1-(2-difluoroboranyloxy-5-methylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
(Z)-1-(2-difluoroboranyloxy-5-methylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 316.11 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(2-difluoroboranyloxy-5-methylphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 99770832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).