3,4-dibutyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide

C18H27O3P — CID 118537009

IUPAC3,4-dibutyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCCCC1=C(CCCC)c2ccccc2P(=O)(OCC)O1
InChIInChI=1S/C18H27O3P/c1-4-7-11-15-16-12-9-10-14-18(16)22(19,20-6-3)21-17(15)13-8-5-2/h9-10,12,14H,4-8,11,13H2,1-3H3
InChIKeyKTFUZNPZNYDDAP-UHFFFAOYSA-N
MW322.39 g/mol
LogP5.66
Rot. Bonds8

About 3,4-dibutyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide

3,4-dibutyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide (PubChem CID 118537009) has the molecular formula C18H27O3P and a molecular weight of 322.39 g/mol. Its IUPAC name is 3,4-dibutyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide.

Molecular Properties

Compound Name3,4-dibutyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide
PubChem CID118537009
Molecular FormulaC18H27O3P
Molecular Weight322.39 g/mol
Exact Mass322.17
IUPAC Name3,4-dibutyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide
SMILESCCCCC1=C(CCCC)c2ccccc2P(=O)(OCC)O1
InChIInChI=1S/C18H27O3P/c1-4-7-11-15-16-12-9-10-14-18(16)22(19,20-6-3)21-17(15)13-8-5-2/h9-10,12,14H,4-8,11,13H2,1-3H3
InChIKeyKTFUZNPZNYDDAP-UHFFFAOYSA-N
XLogP5.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.39
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dibutyl-1-ethoxy-8-methyl-2,1λ5-benzoxaphosphinine 1-oxide
CID 118536862
1-ethoxy-3-(4-methoxyphenyl)-4-phenylselanyl-2,1λ5-benzoxaphosphinine 1-oxide
CID 170556133
1-ethoxy-3,4-dihydro-2,1λ5-benzoxaphosphinine 1-oxide
CID 164683795
4-butyl-6-hydroxybenzo[c][1,2]benzoxaphosphinine 6-oxide
CID 57043062
2,3-dibutylinden-1-one
CID 10657817
2-butyl-3-sulfanylnaphthalene-1,4-dione
CID 175119987
1-ethoxy-3,7-dimethyl-4-phenyl-2,1λ5-benzoxaphosphinine 1-oxide
CID 118537026
5-octylbenzo[b]phosphindole 5-oxide
CID 68843154
2-ethoxy-3-(4-methylphenyl)-2-oxo-1,2λ5-benzoxaphosphinin-4-ol
CID 101373984
6-[(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 176957576
3-butyl-2-propyl-1H-indene
CID 141343467
3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one
CID 102134891

Frequently Asked Questions

What is the IUPAC name of 3,4-dibutyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide?
The IUPAC name of 3,4-dibutyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide (CID 118537009) is 3,4-dibutyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide.
What is the SMILES notation for 3,4-dibutyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide?
The canonical SMILES for 3,4-dibutyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide is CCCCC1=C(CCCC)c2ccccc2P(=O)(OCC)O1.
What is the InChIKey of 3,4-dibutyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide?
The InChIKey is KTFUZNPZNYDDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27O3P/c1-4-7-11-15-16-12-9-10-14-18(16)22(19,20-6-3)21-17(15)13-8-5-2/h9-10,12,14H,4-8,11,13H2,1-3H3.
What are the key properties of 3,4-dibutyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide?
3,4-dibutyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide has a molecular weight of 322.39 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide is sourced from PubChem (CID 118537009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).