1-(4-chloro-2-methoxyphenyl)-2,3-dihydro-1H-benzo[c][1,2]benzoxaborole

C18H16BClO2 — CID 66738373

IUPAC1-(4-chloro-2-methoxyphenyl)-2,3-dihydro-1H-benzo[c][1,2]benzoxaborole
SMILESCOc1cc(Cl)ccc1C1CCC=C2OB=C3C=CC=CC321
InChIInChI=1S/C18H16BClO2/c1-21-15-11-12(20)8-9-13(15)14-5-4-7-17-18(14)10-3-2-6-16(18)19-22-17/h2-3,6-11,14H,4-5H2,1H3
InChIKeyYQAAYZFWEHIEBZ-UHFFFAOYSA-N
MW310.59 g/mol
LogP4.04
Rot. Bonds2

About 1-(4-chloro-2-methoxyphenyl)-2,3-dihydro-1H-benzo[c][1,2]benzoxaborole

1-(4-chloro-2-methoxyphenyl)-2,3-dihydro-1H-benzo[c][1,2]benzoxaborole (PubChem CID 66738373) has the molecular formula C18H16BClO2 and a molecular weight of 310.59 g/mol. Its IUPAC name is 1-(4-chloro-2-methoxyphenyl)-2,3-dihydro-1H-benzo[c][1,2]benzoxaborole.

Molecular Properties

Compound Name1-(4-chloro-2-methoxyphenyl)-2,3-dihydro-1H-benzo[c][1,2]benzoxaborole
PubChem CID66738373
Molecular FormulaC18H16BClO2
Molecular Weight310.59 g/mol
Exact Mass310.09
IUPAC Name1-(4-chloro-2-methoxyphenyl)-2,3-dihydro-1H-benzo[c][1,2]benzoxaborole
SMILESCOc1cc(Cl)ccc1C1CCC=C2OB=C3C=CC=CC321
InChIInChI=1S/C18H16BClO2/c1-21-15-11-12(20)8-9-13(15)14-5-4-7-17-18(14)10-3-2-6-16(18)19-22-17/h2-3,6-11,14H,4-5H2,1H3
InChIKeyYQAAYZFWEHIEBZ-UHFFFAOYSA-N
XLogP4.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.59
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methoxyphenyl)-2,3-dihydro-1H-benzo[c][1,2]benzoxaborole?
The IUPAC name of 1-(4-chloro-2-methoxyphenyl)-2,3-dihydro-1H-benzo[c][1,2]benzoxaborole (CID 66738373) is 1-(4-chloro-2-methoxyphenyl)-2,3-dihydro-1H-benzo[c][1,2]benzoxaborole.
What is the SMILES notation for 1-(4-chloro-2-methoxyphenyl)-2,3-dihydro-1H-benzo[c][1,2]benzoxaborole?
The canonical SMILES for 1-(4-chloro-2-methoxyphenyl)-2,3-dihydro-1H-benzo[c][1,2]benzoxaborole is COc1cc(Cl)ccc1C1CCC=C2OB=C3C=CC=CC321.
What is the InChIKey of 1-(4-chloro-2-methoxyphenyl)-2,3-dihydro-1H-benzo[c][1,2]benzoxaborole?
The InChIKey is YQAAYZFWEHIEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BClO2/c1-21-15-11-12(20)8-9-13(15)14-5-4-7-17-18(14)10-3-2-6-16(18)19-22-17/h2-3,6-11,14H,4-5H2,1H3.
What are the key properties of 1-(4-chloro-2-methoxyphenyl)-2,3-dihydro-1H-benzo[c][1,2]benzoxaborole?
1-(4-chloro-2-methoxyphenyl)-2,3-dihydro-1H-benzo[c][1,2]benzoxaborole has a molecular weight of 310.59 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methoxyphenyl)-2,3-dihydro-1H-benzo[c][1,2]benzoxaborole is sourced from PubChem (CID 66738373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).