6,7-didecoxybenzo[c][1,2]benzoxaphosphinine 6-oxide

C32H49O4P — CID 176906513

IUPAC6,7-didecoxybenzo[c][1,2]benzoxaphosphinine 6-oxide
SMILESCCCCCCCCCCOc1cccc2c1P(=O)(OCCCCCCCCCC)Oc1ccccc1-2
InChIInChI=1S/C32H49O4P/c1-3-5-7-9-11-13-15-19-26-34-31-25-21-23-29-28-22-17-18-24-30(28)36-37(33,32(29)31)35-27-20-16-14-12-10-8-6-4-2/h17-18,21-25H,3-16,19-20,26-27H2,1-2H3
InChIKeyJPRQQLJVJPZBQO-UHFFFAOYSA-N
MW528.71 g/mol
LogP10.24
Rot. Bonds20

About 6,7-didecoxybenzo[c][1,2]benzoxaphosphinine 6-oxide

6,7-didecoxybenzo[c][1,2]benzoxaphosphinine 6-oxide (PubChem CID 176906513) has the molecular formula C32H49O4P and a molecular weight of 528.71 g/mol. Its IUPAC name is 6,7-didecoxybenzo[c][1,2]benzoxaphosphinine 6-oxide.

Molecular Properties

Compound Name6,7-didecoxybenzo[c][1,2]benzoxaphosphinine 6-oxide
PubChem CID176906513
Molecular FormulaC32H49O4P
Molecular Weight528.71 g/mol
Exact Mass528.34
IUPAC Name6,7-didecoxybenzo[c][1,2]benzoxaphosphinine 6-oxide
SMILESCCCCCCCCCCOc1cccc2c1P(=O)(OCCCCCCCCCC)Oc1ccccc1-2
InChIInChI=1S/C32H49O4P/c1-3-5-7-9-11-13-15-19-26-34-31-25-21-23-29-28-22-17-18-24-30(28)36-37(33,32(29)31)35-27-20-16-14-12-10-8-6-4-2/h17-18,21-25H,3-16,19-20,26-27H2,1-2H3
InChIKeyJPRQQLJVJPZBQO-UHFFFAOYSA-N
XLogP10.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.71
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-octadecoxy-2-phenylbenzene
CID 70983974
1-heptoxy-2,3-diphenylbenzene
CID 91223664
2-decoxy-6-phenylbenzoyl chloride
CID 54019687
1,5-di(pentadecoxy)anthracene-9,10-dione
CID 132915778
1-ethyl-2-heptoxybenzene
CID 22723794
7-butyl-6-hydroxybenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 54497400
1-pentoxy-2-(4-phenylphenyl)benzene
CID 173284868
1,2,3-trihexadecoxybenzene
CID 15518170
1,2,3-tridodecoxybenzene
CID 11308140
2-octadecoxycyclohepta-2,4,6-trien-1-one
CID 102106864
1-methyl-2-pentadecoxybenzene
CID 154641785
ethane;1-methyl-2-pentoxybenzene
CID 143283195

Frequently Asked Questions

What is the IUPAC name of 6,7-didecoxybenzo[c][1,2]benzoxaphosphinine 6-oxide?
The IUPAC name of 6,7-didecoxybenzo[c][1,2]benzoxaphosphinine 6-oxide (CID 176906513) is 6,7-didecoxybenzo[c][1,2]benzoxaphosphinine 6-oxide.
What is the SMILES notation for 6,7-didecoxybenzo[c][1,2]benzoxaphosphinine 6-oxide?
The canonical SMILES for 6,7-didecoxybenzo[c][1,2]benzoxaphosphinine 6-oxide is CCCCCCCCCCOc1cccc2c1P(=O)(OCCCCCCCCCC)Oc1ccccc1-2.
What is the InChIKey of 6,7-didecoxybenzo[c][1,2]benzoxaphosphinine 6-oxide?
The InChIKey is JPRQQLJVJPZBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49O4P/c1-3-5-7-9-11-13-15-19-26-34-31-25-21-23-29-28-22-17-18-24-30(28)36-37(33,32(29)31)35-27-20-16-14-12-10-8-6-4-2/h17-18,21-25H,3-16,19-20,26-27H2,1-2H3.
What are the key properties of 6,7-didecoxybenzo[c][1,2]benzoxaphosphinine 6-oxide?
6,7-didecoxybenzo[c][1,2]benzoxaphosphinine 6-oxide has a molecular weight of 528.71 g/mol, XLogP of 10.24, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-didecoxybenzo[c][1,2]benzoxaphosphinine 6-oxide is sourced from PubChem (CID 176906513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).