CID 67422978

C18H22BO4 — CID 67422978

IUPAC—
SMILESCCOc1ccc(C)cc1O[B]Oc1cc(C)ccc1OCC
InChIInChI=1S/C18H22BO4/c1-5-20-15-9-7-13(3)11-17(15)22-19-23-18-12-14(4)8-10-16(18)21-6-2/h7-12H,5-6H2,1-4H3
InChIKeyVUYFYJMFXIDJHW-UHFFFAOYSA-N
MW313.18 g/mol
LogP4.09
Rot. Bonds8

About CID 67422978

CID 67422978 (PubChem CID 67422978) has the molecular formula C18H22BO4 and a molecular weight of 313.18 g/mol.

Molecular Properties

Compound NameCID 67422978
PubChem CID67422978
Molecular FormulaC18H22BO4
Molecular Weight313.18 g/mol
Exact Mass313.16
IUPAC Name—
SMILESCCOc1ccc(C)cc1O[B]Oc1cc(C)ccc1OCC
InChIInChI=1S/C18H22BO4/c1-5-20-15-9-7-13(3)11-17(15)22-19-23-18-12-14(4)8-10-16(18)21-6-2/h7-12H,5-6H2,1-4H3
InChIKeyVUYFYJMFXIDJHW-UHFFFAOYSA-N
XLogP4.09
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 68632303
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CID 143442482
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CID 57206944
2-(2-ethoxy-4-methylphenyl)-N-methylethanamine
CID 83878523
2-(2-ethoxyphenoxy)-4-methylaniline
CID 26189556
2-ethoxy-4-methyl-1-(2-methylpropyl)benzene
CID 118359593
2-(1-chloropropyl)-1-ethoxy-4-methylbenzene
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Frequently Asked Questions

What is the IUPAC name of CID 67422978?
The IUPAC name of CID 67422978 (CID 67422978) is not available.
What is the SMILES notation for CID 67422978?
The canonical SMILES for CID 67422978 is CCOc1ccc(C)cc1O[B]Oc1cc(C)ccc1OCC.
What is the InChIKey of CID 67422978?
The InChIKey is VUYFYJMFXIDJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BO4/c1-5-20-15-9-7-13(3)11-17(15)22-19-23-18-12-14(4)8-10-16(18)21-6-2/h7-12H,5-6H2,1-4H3.
What are the key properties of CID 67422978?
CID 67422978 has a molecular weight of 313.18 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67422978 is sourced from PubChem (CID 67422978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).