CID 57035450

C18H22BO2 — CID 57035450

IUPAC—
SMILESCC(C)c1ccc(O[B]Oc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C18H22BO2/c1-13(2)15-5-9-17(10-6-15)20-19-21-18-11-7-16(8-12-18)14(3)4/h5-14H,1-4H3
InChIKeyUIDBWMLSHSJFLD-UHFFFAOYSA-N
MW281.18 g/mol
LogP4.93
Rot. Bonds6

About CID 57035450

CID 57035450 (PubChem CID 57035450) has the molecular formula C18H22BO2 and a molecular weight of 281.18 g/mol.

Molecular Properties

Compound NameCID 57035450
PubChem CID57035450
Molecular FormulaC18H22BO2
Molecular Weight281.18 g/mol
Exact Mass281.17
IUPAC Name—
SMILESCC(C)c1ccc(O[B]Oc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C18H22BO2/c1-13(2)15-5-9-17(10-6-15)20-19-21-18-11-7-16(8-12-18)14(3)4/h5-14H,1-4H3
InChIKeyUIDBWMLSHSJFLD-UHFFFAOYSA-N
XLogP4.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.18
LogP ≤ 54.93
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

carbanide;1-methoxy-4-propan-2-ylbenzene;yttrium
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1-[4-(4-propan-2-ylphenoxy)phenyl]ethanamine
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2-(4-propan-2-ylphenoxy)propane-2-thiol
CID 137410677
1-tert-butylperoxy-4-propan-2-ylbenzene
CID 20523322
1-methyl-4-propan-2-ylbenzene;ruthenium;dihydroiodide
CID 175953909
1-ethyl-4-(4-propan-2-ylphenoxy)benzene
CID 66612955
(4-propan-2-ylphenyl) carbamate
CID 57008477
(4-propan-2-yloxyphenyl)-(4-propan-2-ylphenyl)methanamine
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Frequently Asked Questions

What is the IUPAC name of CID 57035450?
The IUPAC name of CID 57035450 (CID 57035450) is not available.
What is the SMILES notation for CID 57035450?
The canonical SMILES for CID 57035450 is CC(C)c1ccc(O[B]Oc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of CID 57035450?
The InChIKey is UIDBWMLSHSJFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BO2/c1-13(2)15-5-9-17(10-6-15)20-19-21-18-11-7-16(8-12-18)14(3)4/h5-14H,1-4H3.
What are the key properties of CID 57035450?
CID 57035450 has a molecular weight of 281.18 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57035450 is sourced from PubChem (CID 57035450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).