benzyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetate

C25H27BO4 — CID 58195019

IUPACbenzyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetate
SMILESCC1(C)OB(c2ccc3cc(CC(=O)OCc4ccccc4)ccc3c2)OC1(C)C
InChIInChI=1S/C25H27BO4/c1-24(2)25(3,4)30-26(29-24)22-13-12-20-14-19(10-11-21(20)16-22)15-23(27)28-17-18-8-6-5-7-9-18/h5-14,16H,15,17H2,1-4H3
InChIKeyNGGAIIAPTAYQQH-UHFFFAOYSA-N
MW402.30 g/mol
LogP4.42
Rot. Bonds5

About benzyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetate

benzyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetate (PubChem CID 58195019) has the molecular formula C25H27BO4 and a molecular weight of 402.30 g/mol. Its IUPAC name is benzyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetate
PubChem CID58195019
Molecular FormulaC25H27BO4
Molecular Weight402.30 g/mol
Exact Mass402.20
IUPAC Namebenzyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetate
SMILESCC1(C)OB(c2ccc3cc(CC(=O)OCc4ccccc4)ccc3c2)OC1(C)C
InChIInChI=1S/C25H27BO4/c1-24(2)25(3,4)30-26(29-24)22-13-12-20-14-19(10-11-21(20)16-22)15-23(27)28-17-18-8-6-5-7-9-18/h5-14,16H,15,17H2,1-4H3
InChIKeyNGGAIIAPTAYQQH-UHFFFAOYSA-N
XLogP4.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 23090759
benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 162725056
benzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
CID 169109649
benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate
CID 67237120
benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 165115895
benzyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetate
CID 18792286
benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 70805856
[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] carbamate
CID 91484895
benzyl 2-(5-methylfuran-3-yl)acetate
CID 134443184
benzyl 2-[methyl-[2-[methyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]amino]acetate
CID 174116745
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide
CID 66524077
benzyl 2-(3,4-dihydroxyphenyl)acetate
CID 155541666

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetate?
The IUPAC name of benzyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetate (CID 58195019) is benzyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetate.
What is the SMILES notation for benzyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetate?
The canonical SMILES for benzyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetate is CC1(C)OB(c2ccc3cc(CC(=O)OCc4ccccc4)ccc3c2)OC1(C)C.
What is the InChIKey of benzyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetate?
The InChIKey is NGGAIIAPTAYQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BO4/c1-24(2)25(3,4)30-26(29-24)22-13-12-20-14-19(10-11-21(20)16-22)15-23(27)28-17-18-8-6-5-7-9-18/h5-14,16H,15,17H2,1-4H3.
What are the key properties of benzyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetate?
benzyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetate has a molecular weight of 402.30 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetate is sourced from PubChem (CID 58195019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).