2-[(E)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-4,5-dimethyl-1,3,2-dioxaborolane

C30H31BO4 — CID 23249169

IUPAC2-[(E)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-4,5-dimethyl-1,3,2-dioxaborolane
SMILESCC1OB(/C=C/C(COCc2ccc3ccccc3c2)OCc2ccc3ccccc3c2)OC1C
InChIInChI=1S/C30H31BO4/c1-22-23(2)35-31(34-22)16-15-30(33-20-25-12-14-27-8-4-6-10-29(27)18-25)21-32-19-24-11-13-26-7-3-5-9-28(26)17-24/h3-18,22-23,30H,19-21H2,1-2H3/b16-15+
InChIKeyRNLSQTPQHPRWBR-FOCLMDBBSA-N
MW466.39 g/mol
LogP6.50
Rot. Bonds9

About 2-[(E)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-4,5-dimethyl-1,3,2-dioxaborolane

2-[(E)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-4,5-dimethyl-1,3,2-dioxaborolane (PubChem CID 23249169) has the molecular formula C30H31BO4 and a molecular weight of 466.39 g/mol. Its IUPAC name is 2-[(E)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-4,5-dimethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(E)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-4,5-dimethyl-1,3,2-dioxaborolane
PubChem CID23249169
Molecular FormulaC30H31BO4
Molecular Weight466.39 g/mol
Exact Mass466.23
IUPAC Name2-[(E)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-4,5-dimethyl-1,3,2-dioxaborolane
SMILESCC1OB(/C=C/C(COCc2ccc3ccccc3c2)OCc2ccc3ccccc3c2)OC1C
InChIInChI=1S/C30H31BO4/c1-22-23(2)35-31(34-22)16-15-30(33-20-25-12-14-27-8-4-6-10-29(27)18-25)21-32-19-24-11-13-26-7-3-5-9-28(26)17-24/h3-18,22-23,30H,19-21H2,1-2H3/b16-15+
InChIKeyRNLSQTPQHPRWBR-FOCLMDBBSA-N
XLogP6.50
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.39
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(E)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-4,5-dimethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-(ethoxymethyl)naphthalene
CID 11063138
(2R,3S)-1-[(4-methoxyphenyl)methoxy]-4-(naphthalen-2-ylmethoxy)butane-2,3-diol
CID 100966821
1-(naphthalen-2-ylmethoxy)-4-sulfanylbutan-2-ol
CID 88891115
(1S,2R)-1-(furan-2-yl)-3-(naphthalen-2-ylmethoxy)propane-1,2-diol
CID 10979416
N-methyl-2-(naphthalen-2-ylmethoxy)acetohydrazide
CID 116845423
[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methanol
CID 23249158
(Z)-4-(naphthalen-2-ylmethoxy)but-2-en-1-ol
CID 53305482
6-(naphthalen-2-ylmethoxy)hexan-1-amine
CID 86078826
naphthalen-2-ylmethyl propanoate;hydrochloride
CID 174398920
2-(octoxymethyl)naphthalene
CID 101192870
1-O-(2-methylpropyl) 3-O-(naphthalen-2-ylmethyl) 2,2-dimethylpropanedioate
CID 91717272
5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717144

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-4,5-dimethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(E)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-4,5-dimethyl-1,3,2-dioxaborolane (CID 23249169) is 2-[(E)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-4,5-dimethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(E)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-4,5-dimethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(E)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-4,5-dimethyl-1,3,2-dioxaborolane is CC1OB(/C=C/C(COCc2ccc3ccccc3c2)OCc2ccc3ccccc3c2)OC1C.
What is the InChIKey of 2-[(E)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-4,5-dimethyl-1,3,2-dioxaborolane?
The InChIKey is RNLSQTPQHPRWBR-FOCLMDBBSA-N. The full InChI is InChI=1S/C30H31BO4/c1-22-23(2)35-31(34-22)16-15-30(33-20-25-12-14-27-8-4-6-10-29(27)18-25)21-32-19-24-11-13-26-7-3-5-9-28(26)17-24/h3-18,22-23,30H,19-21H2,1-2H3/b16-15+.
What are the key properties of 2-[(E)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-4,5-dimethyl-1,3,2-dioxaborolane?
2-[(E)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-4,5-dimethyl-1,3,2-dioxaborolane has a molecular weight of 466.39 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-4,5-dimethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 23249169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).