CID 71083091

C31H28BN2O3 — CID 71083091

IUPAC—
SMILESCc1oc(-c2ccccc2)nc1CCOc1cccc(C[B]Cc2cccc(Oc3ccccc3)c2)n1
InChIInChI=1S/C31H28BN2O3/c1-23-29(34-31(36-23)25-11-4-2-5-12-25)18-19-35-30-17-9-13-26(33-30)22-32-21-24-10-8-16-28(20-24)37-27-14-6-3-7-15-27/h2-17,20H,18-19,21-22H2,1H3
InChIKeySALWOFNWUZTUBF-UHFFFAOYSA-N
MW487.39 g/mol
LogP6.86
Rot. Bonds11

About CID 71083091

CID 71083091 (PubChem CID 71083091) has the molecular formula C31H28BN2O3 and a molecular weight of 487.39 g/mol.

Molecular Properties

Compound NameCID 71083091
PubChem CID71083091
Molecular FormulaC31H28BN2O3
Molecular Weight487.39 g/mol
Exact Mass487.22
IUPAC Name—
SMILESCc1oc(-c2ccccc2)nc1CCOc1cccc(C[B]Cc2cccc(Oc3ccccc3)c2)n1
InChIInChI=1S/C31H28BN2O3/c1-23-29(34-31(36-23)25-11-4-2-5-12-25)18-19-35-30-17-9-13-26(33-30)22-32-21-24-10-8-16-28(20-24)37-27-14-6-3-7-15-27/h2-17,20H,18-19,21-22H2,1H3
InChIKeySALWOFNWUZTUBF-UHFFFAOYSA-N
XLogP6.86
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.39
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]acetic acid
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5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole
CID 23402836
3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanal
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1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propan-2-one
CID 59067238
2-[benzyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 16739272
[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methanol
CID 11140977
2-methyl-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]propanoic acid
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methyl 6-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hexanoate
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N-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]cyclobutanecarboxamide
CID 141066815
4-[2-[3-[[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]methyl]phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 58977733
4-[2-[4-(chloromethyl)phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
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Frequently Asked Questions

What is the IUPAC name of CID 71083091?
The IUPAC name of CID 71083091 (CID 71083091) is not available.
What is the SMILES notation for CID 71083091?
The canonical SMILES for CID 71083091 is Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[B]Cc2cccc(Oc3ccccc3)c2)n1.
What is the InChIKey of CID 71083091?
The InChIKey is SALWOFNWUZTUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BN2O3/c1-23-29(34-31(36-23)25-11-4-2-5-12-25)18-19-35-30-17-9-13-26(33-30)22-32-21-24-10-8-16-28(20-24)37-27-14-6-3-7-15-27/h2-17,20H,18-19,21-22H2,1H3.
What are the key properties of CID 71083091?
CID 71083091 has a molecular weight of 487.39 g/mol, XLogP of 6.86, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71083091 is sourced from PubChem (CID 71083091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).