(E)-3-(dimethylamino)-1-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one

C24H30BNO4 — CID 171853439

IUPAC(E)-3-(dimethylamino)-1-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ccc(OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C24H30BNO4/c1-23(2)24(3,4)30-25(29-23)20-16-19(21(27)14-15-26(5)6)12-13-22(20)28-17-18-10-8-7-9-11-18/h7-16H,17H2,1-6H3/b15-14+
InChIKeySIAJAEMJLGGGPV-CCEZHUSRSA-N
MW407.32 g/mol
LogP3.82
Rot. Bonds7

About (E)-3-(dimethylamino)-1-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one

(E)-3-(dimethylamino)-1-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one (PubChem CID 171853439) has the molecular formula C24H30BNO4 and a molecular weight of 407.32 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one
PubChem CID171853439
Molecular FormulaC24H30BNO4
Molecular Weight407.32 g/mol
Exact Mass407.23
IUPAC Name(E)-3-(dimethylamino)-1-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1ccc(OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C24H30BNO4/c1-23(2)24(3,4)30-25(29-23)20-16-19(21(27)14-15-26(5)6)12-13-22(20)28-17-18-10-8-7-9-11-18/h7-16H,17H2,1-6H3/b15-14+
InChIKeySIAJAEMJLGGGPV-CCEZHUSRSA-N
XLogP3.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 53.82
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

[3-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 146673295
N-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
CID 166594078
(E)-1-(3,4-dimethoxy-2-phenylmethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 59999680
4,4,5,5-tetramethyl-2-[2-phenylmethoxy-5-[3-(trifluoromethyl)phenyl]phenyl]-1,3,2-dioxaborolane
CID 140810430
(E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 1481362
N-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-2-sulfonamide
CID 166594077
4-methoxy-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 171836504
4,4,5,5-tetramethyl-2-(4-methyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 138987086
3-(dimethylamino)-1-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 75210946
2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890927
benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 162340793
2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 166595085

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one (CID 171853439) is (E)-3-(dimethylamino)-1-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one is CN(C)/C=C/C(=O)c1ccc(OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of (E)-3-(dimethylamino)-1-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one?
The InChIKey is SIAJAEMJLGGGPV-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H30BNO4/c1-23(2)24(3,4)30-25(29-23)20-16-19(21(27)14-15-26(5)6)12-13-22(20)28-17-18-10-8-7-9-11-18/h7-16H,17H2,1-6H3/b15-14+.
What are the key properties of (E)-3-(dimethylamino)-1-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one?
(E)-3-(dimethylamino)-1-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one has a molecular weight of 407.32 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-[4-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 171853439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).