CID 89411850

C17H15BO2 — CID 89411850

IUPAC—
SMILES[B]c1ccc(-c2ccc(C3(C(=O)OC)CC3)cc2)cc1
InChIInChI=1S/C17H15BO2/c1-20-16(19)17(10-11-17)14-6-2-12(3-7-14)13-4-8-15(18)9-5-13/h2-9H,10-11H2,1H3
InChIKeyIZQPRAZVNQVCBD-UHFFFAOYSA-N
MW262.12 g/mol
LogP2.35
Rot. Bonds3

About CID 89411850

CID 89411850 (PubChem CID 89411850) has the molecular formula C17H15BO2 and a molecular weight of 262.12 g/mol.

Molecular Properties

Compound NameCID 89411850
PubChem CID89411850
Molecular FormulaC17H15BO2
Molecular Weight262.12 g/mol
Exact Mass262.12
IUPAC Name—
SMILES[B]c1ccc(-c2ccc(C3(C(=O)OC)CC3)cc2)cc1
InChIInChI=1S/C17H15BO2/c1-20-16(19)17(10-11-17)14-6-2-12(3-7-14)13-4-8-15(18)9-5-13/h2-9H,10-11H2,1H3
InChIKeyIZQPRAZVNQVCBD-UHFFFAOYSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.12
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 123736858
methyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
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CID 123319492
methyl 1-[4-[4-(3-ethoxy-3-oxopropanoyl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 71265459
methyl 3-(4-phenylphenyl)oxetane-3-carboxylate
CID 116873513
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CID 144533911
methyl 1-[4-(4-bromo-2-fluorophenyl)phenyl]cyclopropane-1-carboxylate
CID 71266207
methyl 1-(3-methylphenyl)cyclopropane-1-carboxylate
CID 105444214
methyl 1-[4-[4-(3-amino-2-propan-2-yl-2H-pyrrol-4-yl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 89449181
methyl 5,5-dicyano-3-methylidene-1-(4-methylphenyl)cycloheptane-1-carboxylate
CID 102172877
methyl 1-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxylate
CID 116963958
methyl 1-[4-[4-(5-formyloxythiadiazol-4-yl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 89449094

Frequently Asked Questions

What is the IUPAC name of CID 89411850?
The IUPAC name of CID 89411850 (CID 89411850) is not available.
What is the SMILES notation for CID 89411850?
The canonical SMILES for CID 89411850 is [B]c1ccc(-c2ccc(C3(C(=O)OC)CC3)cc2)cc1.
What is the InChIKey of CID 89411850?
The InChIKey is IZQPRAZVNQVCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BO2/c1-20-16(19)17(10-11-17)14-6-2-12(3-7-14)13-4-8-15(18)9-5-13/h2-9H,10-11H2,1H3.
What are the key properties of CID 89411850?
CID 89411850 has a molecular weight of 262.12 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89411850 is sourced from PubChem (CID 89411850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).