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

C19H20BF2NO4 — CID 11793849

IUPAC(Z)-1-(2-difluoroboranyloxy-4-methoxyphenyl)-3-(dimethylamino)-2-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C(=C/N(C)C)C(=O)c2ccc(OC)cc2OB(F)F)cc1
InChIInChI=1S/C19H20BF2NO4/c1-23(2)12-17(13-5-7-14(25-3)8-6-13)19(24)16-10-9-15(26-4)11-18(16)27-20(21)22/h5-12H,1-4H3/b17-12-
InChIKeyGZFKLHCUCQKULR-ATVHPVEESA-N
MW375.18 g/mol
LogP3.79
Rot. Bonds8

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

(Z)-1-(2-difluoroboranyloxy-4-methoxyphenyl)-3-(dimethylamino)-2-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 11793849) has the molecular formula C19H20BF2NO4 and a molecular weight of 375.18 g/mol. Its IUPAC name is (Z)-1-(2-difluoroboranyloxy-4-methoxyphenyl)-3-(dimethylamino)-2-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(2-difluoroboranyloxy-4-methoxyphenyl)-3-(dimethylamino)-2-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID11793849
Molecular FormulaC19H20BF2NO4
Molecular Weight375.18 g/mol
Exact Mass375.15
IUPAC Name(Z)-1-(2-difluoroboranyloxy-4-methoxyphenyl)-3-(dimethylamino)-2-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C(=C/N(C)C)C(=O)c2ccc(OC)cc2OB(F)F)cc1
InChIInChI=1S/C19H20BF2NO4/c1-23(2)12-17(13-5-7-14(25-3)8-6-13)19(24)16-10-9-15(26-4)11-18(16)27-20(21)22/h5-12H,1-4H3/b17-12-
InChIKeyGZFKLHCUCQKULR-ATVHPVEESA-N
XLogP3.79
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.18
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(dimethylamino)-2-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 15729872
(Z)-4-(dimethylamino)-3-(4-methoxyphenyl)but-3-en-2-one
CID 13091149
(E)-3-(dimethylamino)-2-fluoro-1-(4-methoxyphenyl)prop-2-en-1-one
CID 70037826
4-(dimethylamino)-3-(3-methoxyphenyl)but-3-en-2-one
CID 70412784
(Z)-4-(dimethylamino)-3-(2-methoxy-4-methylphenyl)but-3-en-2-one
CID 129088973
(2,4-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methanone
CID 3243415
3-(dimethylamino)-1,2-bis(4-methylphenyl)prop-2-en-1-one
CID 57169439
1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione
CID 14018354
5-bromo-N-(2-hydroxyethyl)-2-(4-methoxybenzoyl)-N-methylbenzamide
CID 58592500
2-(4-methoxyphenyl)-N,N-dimethyl-2-oxoethanethioamide
CID 15272504
[(Z)-1-(dimethylamino)-3-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl] thiocyanate
CID 154722815
methyl (Z)-3-(4-methoxy-N-methylanilino)-2-(4-methoxyphenyl)prop-2-enoate
CID 166437517

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2-difluoroboranyloxy-4-methoxyphenyl)-3-(dimethylamino)-2-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-1-(2-difluoroboranyloxy-4-methoxyphenyl)-3-(dimethylamino)-2-(4-methoxyphenyl)prop-2-en-1-one (CID 11793849) is (Z)-1-(2-difluoroboranyloxy-4-methoxyphenyl)-3-(dimethylamino)-2-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(2-difluoroboranyloxy-4-methoxyphenyl)-3-(dimethylamino)-2-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(2-difluoroboranyloxy-4-methoxyphenyl)-3-(dimethylamino)-2-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C(=C/N(C)C)C(=O)c2ccc(OC)cc2OB(F)F)cc1.
What is the InChIKey of (Z)-1-(2-difluoroboranyloxy-4-methoxyphenyl)-3-(dimethylamino)-2-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is GZFKLHCUCQKULR-ATVHPVEESA-N. The full InChI is InChI=1S/C19H20BF2NO4/c1-23(2)12-17(13-5-7-14(25-3)8-6-13)19(24)16-10-9-15(26-4)11-18(16)27-20(21)22/h5-12H,1-4H3/b17-12-.
What are the key properties of (Z)-1-(2-difluoroboranyloxy-4-methoxyphenyl)-3-(dimethylamino)-2-(4-methoxyphenyl)prop-2-en-1-one?
(Z)-1-(2-difluoroboranyloxy-4-methoxyphenyl)-3-(dimethylamino)-2-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 375.18 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(2-difluoroboranyloxy-4-methoxyphenyl)-3-(dimethylamino)-2-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 11793849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).