4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carbaldehyde

C17H19BO3 — CID 167741454

IUPAC4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carbaldehyde
SMILESCC1(C)OB(c2cc(C=O)cc3ccccc23)OC1(C)C
InChIInChI=1S/C17H19BO3/c1-16(2)17(3,4)21-18(20-16)15-10-12(11-19)9-13-7-5-6-8-14(13)15/h5-11H,1-4H3
InChIKeyRYMJDTKGNCDMEP-UHFFFAOYSA-N
MW282.15 g/mol
LogP2.95
Rot. Bonds2

About 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carbaldehyde

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carbaldehyde (PubChem CID 167741454) has the molecular formula C17H19BO3 and a molecular weight of 282.15 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carbaldehyde.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carbaldehyde
PubChem CID167741454
Molecular FormulaC17H19BO3
Molecular Weight282.15 g/mol
Exact Mass282.14
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carbaldehyde
SMILESCC1(C)OB(c2cc(C=O)cc3ccccc23)OC1(C)C
InChIInChI=1S/C17H19BO3/c1-16(2)17(3,4)21-18(20-16)15-10-12(11-19)9-13-7-5-6-8-14(13)15/h5-11H,1-4H3
InChIKeyRYMJDTKGNCDMEP-UHFFFAOYSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.15
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-(3-methylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 130141546
3-bromo-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 166595163
2-(3-ethoxynaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171365344
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]pyridine
CID 140786202
4,4,5,5-tetramethyl-2-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 140877116
2-(3-bromonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 130141589
6-bromobenzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline
CID 162125390
4-hydroxynaphthalene-2-carbaldehyde
CID 22498210
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-carbaldehyde
CID 167734414
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-ol
CID 157328248
4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carbaldehyde
CID 86623715

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carbaldehyde?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carbaldehyde (CID 167741454) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carbaldehyde.
What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carbaldehyde?
The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carbaldehyde is CC1(C)OB(c2cc(C=O)cc3ccccc23)OC1(C)C.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carbaldehyde?
The InChIKey is RYMJDTKGNCDMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BO3/c1-16(2)17(3,4)21-18(20-16)15-10-12(11-19)9-13-7-5-6-8-14(13)15/h5-11H,1-4H3.
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carbaldehyde?
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carbaldehyde has a molecular weight of 282.15 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carbaldehyde is sourced from PubChem (CID 167741454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).