ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate

C22H33BO4 — CID 91551457

IUPACethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
SMILESCC.CC.COC(=O)c1cc2ccccc2cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H21BO4.2C2H6/c1-17(2)18(3,4)23-19(22-17)15-11-13-9-7-6-8-12(13)10-14(15)16(20)21-5;2*1-2/h6-11H,1-5H3;2*1-2H3
InChIKeyXCPAVEVJPRQEKT-UHFFFAOYSA-N
MW372.31 g/mol
LogP4.98
Rot. Bonds2

About ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate

ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate (PubChem CID 91551457) has the molecular formula C22H33BO4 and a molecular weight of 372.31 g/mol. Its IUPAC name is ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
PubChem CID91551457
Molecular FormulaC22H33BO4
Molecular Weight372.31 g/mol
Exact Mass372.25
IUPAC Nameethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
SMILESCC.CC.COC(=O)c1cc2ccccc2cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H21BO4.2C2H6/c1-17(2)18(3,4)23-19(22-17)15-11-13-9-7-6-8-12(13)10-14(15)16(20)21-5;2*1-2/h6-11H,1-5H3;2*1-2H3
InChIKeyXCPAVEVJPRQEKT-UHFFFAOYSA-N
XLogP4.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 54.98
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

4-methoxycarbonyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 123734445
methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate
CID 22171326
methyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 101466332
methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 58553362
methyl 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 71039272
ethane;methyl 3-iodonaphthalene-2-carboxylate
CID 91057809
ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153360804
methyl 4-ethylsulfanyl-5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142313896
methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-5-carboxylate
CID 170592394
methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
2-(3-bromonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 130141589

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate?
The IUPAC name of ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate (CID 91551457) is ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate.
What is the SMILES notation for ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate?
The canonical SMILES for ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate is CC.CC.COC(=O)c1cc2ccccc2cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate?
The InChIKey is XCPAVEVJPRQEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BO4.2C2H6/c1-17(2)18(3,4)23-19(22-17)15-11-13-9-7-6-8-12(13)10-14(15)16(20)21-5;2*1-2/h6-11H,1-5H3;2*1-2H3.
What are the key properties of ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate?
ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate has a molecular weight of 372.31 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate is sourced from PubChem (CID 91551457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).