1-hydroxy-6-phenylmethoxy-7-propan-2-yloxy-3H-2,1-benzoxaborole

C17H19BO4 — CID 90462457

IUPAC1-hydroxy-6-phenylmethoxy-7-propan-2-yloxy-3H-2,1-benzoxaborole
SMILESCC(C)Oc1c(OCc2ccccc2)ccc2c1B(O)OC2
InChIInChI=1S/C17H19BO4/c1-12(2)22-17-15(20-10-13-6-4-3-5-7-13)9-8-14-11-21-18(19)16(14)17/h3-9,12,19H,10-11H2,1-2H3
InChIKeyXKAWGOGTCVFROD-UHFFFAOYSA-N
MW298.15 g/mol
LogP2.27
Rot. Bonds5

About 1-hydroxy-6-phenylmethoxy-7-propan-2-yloxy-3H-2,1-benzoxaborole

1-hydroxy-6-phenylmethoxy-7-propan-2-yloxy-3H-2,1-benzoxaborole (PubChem CID 90462457) has the molecular formula C17H19BO4 and a molecular weight of 298.15 g/mol. Its IUPAC name is 1-hydroxy-6-phenylmethoxy-7-propan-2-yloxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-hydroxy-6-phenylmethoxy-7-propan-2-yloxy-3H-2,1-benzoxaborole
PubChem CID90462457
Molecular FormulaC17H19BO4
Molecular Weight298.15 g/mol
Exact Mass298.14
IUPAC Name1-hydroxy-6-phenylmethoxy-7-propan-2-yloxy-3H-2,1-benzoxaborole
SMILESCC(C)Oc1c(OCc2ccccc2)ccc2c1B(O)OC2
InChIInChI=1S/C17H19BO4/c1-12(2)22-17-15(20-10-13-6-4-3-5-7-13)9-8-14-11-21-18(19)16(14)17/h3-9,12,19H,10-11H2,1-2H3
InChIKeyXKAWGOGTCVFROD-UHFFFAOYSA-N
XLogP2.27
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-phenylmethoxy-2-propan-2-yloxybenzene
CID 174337570
5,8-bis(phenylmethoxy)naphthalen-2-ol
CID 139679004
2-(5-fluoro-3-phenylmethoxy-2-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164896051
2,6-difluoro-3,4-bis(phenylmethoxy)-5-propan-2-yloxybenzoic acid
CID 166479784
4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butanoic acid
CID 25131741
1-(1-bromoethoxy)-2-phenylmethoxybenzene
CID 89045446
1-(1-methoxyethoxy)-2-phenylmethoxybenzene
CID 22756308
(2-methyl-6-phenylmethoxyphenyl) acetate
CID 67719682
2-chloro-4-phenylmethoxy-1-propan-2-yloxybenzene
CID 50888763
1,2-bis(phenylmethoxy)naphthalene
CID 67710722
4,5-dimethoxy-6-phenylmethoxynaphthalen-1-ol
CID 13468257
2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
CID 11040205

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6-phenylmethoxy-7-propan-2-yloxy-3H-2,1-benzoxaborole?
The IUPAC name of 1-hydroxy-6-phenylmethoxy-7-propan-2-yloxy-3H-2,1-benzoxaborole (CID 90462457) is 1-hydroxy-6-phenylmethoxy-7-propan-2-yloxy-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-hydroxy-6-phenylmethoxy-7-propan-2-yloxy-3H-2,1-benzoxaborole?
The canonical SMILES for 1-hydroxy-6-phenylmethoxy-7-propan-2-yloxy-3H-2,1-benzoxaborole is CC(C)Oc1c(OCc2ccccc2)ccc2c1B(O)OC2.
What is the InChIKey of 1-hydroxy-6-phenylmethoxy-7-propan-2-yloxy-3H-2,1-benzoxaborole?
The InChIKey is XKAWGOGTCVFROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BO4/c1-12(2)22-17-15(20-10-13-6-4-3-5-7-13)9-8-14-11-21-18(19)16(14)17/h3-9,12,19H,10-11H2,1-2H3.
What are the key properties of 1-hydroxy-6-phenylmethoxy-7-propan-2-yloxy-3H-2,1-benzoxaborole?
1-hydroxy-6-phenylmethoxy-7-propan-2-yloxy-3H-2,1-benzoxaborole has a molecular weight of 298.15 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-phenylmethoxy-7-propan-2-yloxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 90462457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).