azane;ethyl 2-(1-hydroxy-6-phenoxy-3H-2,1-benzoxaborol-3-yl)acetate;4-phenoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;hydrochloride

C36H42B2ClNO9 — CID 161385936

IUPACazane;ethyl 2-(1-hydroxy-6-phenoxy-3H-2,1-benzoxaborol-3-yl)acetate;4-phenoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;hydrochloride
SMILESCC1(C)OB(c2cc(Oc3ccccc3)ccc2C=O)OC1(C)C.CCOC(=O)CC1OB(O)c2cc(Oc3ccccc3)ccc21.Cl.N
InChIInChI=1S/C19H21BO4.C17H17BO5.ClH.H3N/c1-18(2)19(3,4)24-20(23-18)17-12-16(11-10-14(17)13-21)22-15-8-6-5-7-9-15;1-2-21-17(19)11-16-14-9-8-13(10-15(14)18(20)23-16)22-12-6-4-3-5-7-12;;/h5-13H,1-4H3;3-10,16,20H,2,11H2,1H3;1H;1H3
InChIKeyPYMAVAUQOXONGS-UHFFFAOYSA-N
MW689.81 g/mol
LogP6.37
Rot. Bonds9

About azane;ethyl 2-(1-hydroxy-6-phenoxy-3H-2,1-benzoxaborol-3-yl)acetate;4-phenoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;hydrochloride

azane;ethyl 2-(1-hydroxy-6-phenoxy-3H-2,1-benzoxaborol-3-yl)acetate;4-phenoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;hydrochloride (PubChem CID 161385936) has the molecular formula C36H42B2ClNO9 and a molecular weight of 689.81 g/mol. Its IUPAC name is azane;ethyl 2-(1-hydroxy-6-phenoxy-3H-2,1-benzoxaborol-3-yl)acetate;4-phenoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;hydrochloride.

Molecular Properties

Compound Nameazane;ethyl 2-(1-hydroxy-6-phenoxy-3H-2,1-benzoxaborol-3-yl)acetate;4-phenoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;hydrochloride
PubChem CID161385936
Molecular FormulaC36H42B2ClNO9
Molecular Weight689.81 g/mol
Exact Mass689.27
IUPAC Nameazane;ethyl 2-(1-hydroxy-6-phenoxy-3H-2,1-benzoxaborol-3-yl)acetate;4-phenoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;hydrochloride
SMILESCC1(C)OB(c2cc(Oc3ccccc3)ccc2C=O)OC1(C)C.CCOC(=O)CC1OB(O)c2cc(Oc3ccccc3)ccc21.Cl.N
InChIInChI=1S/C19H21BO4.C17H17BO5.ClH.H3N/c1-18(2)19(3,4)24-20(23-18)17-12-16(11-10-14(17)13-21)22-15-8-6-5-7-9-15;1-2-21-17(19)11-16-14-9-8-13(10-15(14)18(20)23-16)22-12-6-4-3-5-7-12;;/h5-13H,1-4H3;3-10,16,20H,2,11H2,1H3;1H;1H3
InChIKeyPYMAVAUQOXONGS-UHFFFAOYSA-N
XLogP6.37
TPSA144.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.81
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;ethyl 2-(1-hydroxy-6-phenoxy-3H-2,1-benzoxaborol-3-yl)acetate;4-phenoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;hydrochloride?
The IUPAC name of azane;ethyl 2-(1-hydroxy-6-phenoxy-3H-2,1-benzoxaborol-3-yl)acetate;4-phenoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;hydrochloride (CID 161385936) is azane;ethyl 2-(1-hydroxy-6-phenoxy-3H-2,1-benzoxaborol-3-yl)acetate;4-phenoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;hydrochloride.
What is the SMILES notation for azane;ethyl 2-(1-hydroxy-6-phenoxy-3H-2,1-benzoxaborol-3-yl)acetate;4-phenoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;hydrochloride?
The canonical SMILES for azane;ethyl 2-(1-hydroxy-6-phenoxy-3H-2,1-benzoxaborol-3-yl)acetate;4-phenoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;hydrochloride is CC1(C)OB(c2cc(Oc3ccccc3)ccc2C=O)OC1(C)C.CCOC(=O)CC1OB(O)c2cc(Oc3ccccc3)ccc21.Cl.N.
What is the InChIKey of azane;ethyl 2-(1-hydroxy-6-phenoxy-3H-2,1-benzoxaborol-3-yl)acetate;4-phenoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;hydrochloride?
The InChIKey is PYMAVAUQOXONGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BO4.C17H17BO5.ClH.H3N/c1-18(2)19(3,4)24-20(23-18)17-12-16(11-10-14(17)13-21)22-15-8-6-5-7-9-15;1-2-21-17(19)11-16-14-9-8-13(10-15(14)18(20)23-16)22-12-6-4-3-5-7-12;;/h5-13H,1-4H3;3-10,16,20H,2,11H2,1H3;1H;1H3.
What are the key properties of azane;ethyl 2-(1-hydroxy-6-phenoxy-3H-2,1-benzoxaborol-3-yl)acetate;4-phenoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;hydrochloride?
azane;ethyl 2-(1-hydroxy-6-phenoxy-3H-2,1-benzoxaborol-3-yl)acetate;4-phenoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;hydrochloride has a molecular weight of 689.81 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethyl 2-(1-hydroxy-6-phenoxy-3H-2,1-benzoxaborol-3-yl)acetate;4-phenoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde;hydrochloride is sourced from PubChem (CID 161385936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).