2-(2,2-dibutyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol

C22H32N2O2Sn — CID 16683141

IUPAC2-(2,2-dibutyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol
SMILESCCCC[Sn]1(CCCC)Oc2ccccc2NCCN1c1ccccc1O
InChIInChI=1S/C14H15N2O2.2C4H9.Sn/c17-13-7-3-1-5-11(13)15-9-10-16-12-6-2-4-8-14(12)18;2*1-3-4-2;/h1-8,15,17-18H,9-10H2;2*1,3-4H2,2H3;/q-1;;;+2/p-1
InChIKeyBTPJVKSGKIHNCX-UHFFFAOYSA-M
MW475.22 g/mol
LogP5.75
Rot. Bonds7

About 2-(2,2-dibutyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol

2-(2,2-dibutyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol (PubChem CID 16683141) has the molecular formula C22H32N2O2Sn and a molecular weight of 475.22 g/mol. Its IUPAC name is 2-(2,2-dibutyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol.

Molecular Properties

Compound Name2-(2,2-dibutyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol
PubChem CID16683141
Molecular FormulaC22H32N2O2Sn
Molecular Weight475.22 g/mol
Exact Mass476.15
IUPAC Name2-(2,2-dibutyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol
SMILESCCCC[Sn]1(CCCC)Oc2ccccc2NCCN1c1ccccc1O
InChIInChI=1S/C14H15N2O2.2C4H9.Sn/c17-13-7-3-1-5-11(13)15-9-10-16-12-6-2-4-8-14(12)18;2*1-3-4-2;/h1-8,15,17-18H,9-10H2;2*1,3-4H2,2H3;/q-1;;;+2/p-1
InChIKeyBTPJVKSGKIHNCX-UHFFFAOYSA-M
XLogP5.75
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.22
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(2,2-dibutyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol with MolForge

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Related Compounds

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o-(Ethylamino)phenol
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CID 20571417
2-[(5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)amino]-N-(2-hydroxyphenyl)acetamide
CID 10040525
1-(2-Hydroxyphenyl)-4-ethylcarbamoyl-piperazine
CID 16376250
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CID 44570659

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dibutyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol?
The IUPAC name of 2-(2,2-dibutyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol (CID 16683141) is 2-(2,2-dibutyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol.
What is the SMILES notation for 2-(2,2-dibutyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol?
The canonical SMILES for 2-(2,2-dibutyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol is CCCC[Sn]1(CCCC)Oc2ccccc2NCCN1c1ccccc1O.
What is the InChIKey of 2-(2,2-dibutyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol?
The InChIKey is BTPJVKSGKIHNCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15N2O2.2C4H9.Sn/c17-13-7-3-1-5-11(13)15-9-10-16-12-6-2-4-8-14(12)18;2*1-3-4-2;/h1-8,15,17-18H,9-10H2;2*1,3-4H2,2H3;/q-1;;;+2/p-1.
What are the key properties of 2-(2,2-dibutyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol?
2-(2,2-dibutyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol has a molecular weight of 475.22 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dibutyl-5,6-dihydro-4H-1,3,6,2-benzoxadiazastannocin-3-yl)phenol is sourced from PubChem (CID 16683141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).