2-[(Z)-4-(6-methoxynaphthalen-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C21H27BO3 — CID 177450927

IUPAC2-[(Z)-4-(6-methoxynaphthalen-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc2cc(/C=C\C(C)B3OC(C)(C)C(C)(C)O3)ccc2c1
InChIInChI=1S/C21H27BO3/c1-15(22-24-20(2,3)21(4,5)25-22)7-8-16-9-10-18-14-19(23-6)12-11-17(18)13-16/h7-15H,1-6H3/b8-7-
InChIKeyCSTRPFDFYVDHMK-FPLPWBNLSA-N
MW338.26 g/mol
LogP5.34
Rot. Bonds4

About 2-[(Z)-4-(6-methoxynaphthalen-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(Z)-4-(6-methoxynaphthalen-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 177450927) has the molecular formula C21H27BO3 and a molecular weight of 338.26 g/mol. Its IUPAC name is 2-[(Z)-4-(6-methoxynaphthalen-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(Z)-4-(6-methoxynaphthalen-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID177450927
Molecular FormulaC21H27BO3
Molecular Weight338.26 g/mol
Exact Mass338.21
IUPAC Name2-[(Z)-4-(6-methoxynaphthalen-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc2cc(/C=C\C(C)B3OC(C)(C)C(C)(C)O3)ccc2c1
InChIInChI=1S/C21H27BO3/c1-15(22-24-20(2,3)21(4,5)25-22)7-8-16-9-10-18-14-19(23-6)12-11-17(18)13-16/h7-15H,1-6H3/b8-7-
InChIKeyCSTRPFDFYVDHMK-FPLPWBNLSA-N
XLogP5.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.26
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(6-methoxynaphthalen-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153315416
2-[2-(6-methoxynaphthalen-2-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174747907
2-[1-(4-methoxyphenyl)propan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102424460
(S)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191324
(E)-3-(4-methoxyphenyl)prop-2-ene-1,1-diol
CID 88979121
(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
CID 55206724
(S)-(2,4-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191328
2-[(1R,2R)-1-(4-methoxyphenyl)-1-phenylpropan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102503580
3-(6-methoxynaphthalen-2-yl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
CID 79344285
3-(6-methoxynaphthalen-2-yl)-2-methylprop-2-enal
CID 79331403
(Z)-4-(6-methoxynaphthalen-2-yl)-3-methylbut-3-en-2-one
CID 103090788
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-4-(6-methoxynaphthalen-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(Z)-4-(6-methoxynaphthalen-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 177450927) is 2-[(Z)-4-(6-methoxynaphthalen-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(Z)-4-(6-methoxynaphthalen-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(Z)-4-(6-methoxynaphthalen-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1ccc2cc(/C=C\C(C)B3OC(C)(C)C(C)(C)O3)ccc2c1.
What is the InChIKey of 2-[(Z)-4-(6-methoxynaphthalen-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is CSTRPFDFYVDHMK-FPLPWBNLSA-N. The full InChI is InChI=1S/C21H27BO3/c1-15(22-24-20(2,3)21(4,5)25-22)7-8-16-9-10-18-14-19(23-6)12-11-17(18)13-16/h7-15H,1-6H3/b8-7-.
What are the key properties of 2-[(Z)-4-(6-methoxynaphthalen-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(Z)-4-(6-methoxynaphthalen-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 338.26 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-(6-methoxynaphthalen-2-yl)but-3-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 177450927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).