CID 123736858

C17H17BO2 — CID 123736858

IUPAC—
SMILES[B]c1ccc(C2=CC=C(C3(C(=O)OC)CC3)CC2)cc1
InChIInChI=1S/C17H17BO2/c1-20-16(19)17(10-11-17)14-6-2-12(3-7-14)13-4-8-15(18)9-5-13/h2,4-6,8-9H,3,7,10-11H2,1H3
InChIKeyXSURYTDQAPCMIF-UHFFFAOYSA-N
MW264.13 g/mol
LogP2.54
Rot. Bonds3

About CID 123736858

CID 123736858 (PubChem CID 123736858) has the molecular formula C17H17BO2 and a molecular weight of 264.13 g/mol.

Molecular Properties

Compound NameCID 123736858
PubChem CID123736858
Molecular FormulaC17H17BO2
Molecular Weight264.13 g/mol
Exact Mass264.13
IUPAC Name—
SMILES[B]c1ccc(C2=CC=C(C3(C(=O)OC)CC3)CC2)cc1
InChIInChI=1S/C17H17BO2/c1-20-16(19)17(10-11-17)14-6-2-12(3-7-14)13-4-8-15(18)9-5-13/h2,4-6,8-9H,3,7,10-11H2,1H3
InChIKeyXSURYTDQAPCMIF-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.13
LogP ≤ 52.54
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 CID 123736858?
The IUPAC name of CID 123736858 (CID 123736858) is not available.
What is the SMILES notation for CID 123736858?
The canonical SMILES for CID 123736858 is [B]c1ccc(C2=CC=C(C3(C(=O)OC)CC3)CC2)cc1.
What is the InChIKey of CID 123736858?
The InChIKey is XSURYTDQAPCMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BO2/c1-20-16(19)17(10-11-17)14-6-2-12(3-7-14)13-4-8-15(18)9-5-13/h2,4-6,8-9H,3,7,10-11H2,1H3.
What are the key properties of CID 123736858?
CID 123736858 has a molecular weight of 264.13 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123736858 is sourced from PubChem (CID 123736858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).