2-[2-[2-(diethoxyphosphorylmethyl)phenoxy]ethyl]-4-hexyl-1,4-benzoxazin-3-one

C27H38NO6P — CID 20580614

IUPAC2-[2-[2-(diethoxyphosphorylmethyl)phenoxy]ethyl]-4-hexyl-1,4-benzoxazin-3-one
SMILESCCCCCCN1C(=O)C(CCOc2ccccc2CP(=O)(OCC)OCC)Oc2ccccc21
InChIInChI=1S/C27H38NO6P/c1-4-7-8-13-19-28-23-15-10-12-17-25(23)34-26(27(28)29)18-20-31-24-16-11-9-14-22(24)21-35(30,32-5-2)33-6-3/h9-12,14-17,26H,4-8,13,18-21H2,1-3H3
InChIKeyGOLSKKMKIDNWKH-UHFFFAOYSA-N
MW503.58 g/mol
LogP6.60
Rot. Bonds15

About 2-[2-[2-(diethoxyphosphorylmethyl)phenoxy]ethyl]-4-hexyl-1,4-benzoxazin-3-one

2-[2-[2-(diethoxyphosphorylmethyl)phenoxy]ethyl]-4-hexyl-1,4-benzoxazin-3-one (PubChem CID 20580614) has the molecular formula C27H38NO6P and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-[2-[2-(diethoxyphosphorylmethyl)phenoxy]ethyl]-4-hexyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[2-[2-(diethoxyphosphorylmethyl)phenoxy]ethyl]-4-hexyl-1,4-benzoxazin-3-one
PubChem CID20580614
Molecular FormulaC27H38NO6P
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Name2-[2-[2-(diethoxyphosphorylmethyl)phenoxy]ethyl]-4-hexyl-1,4-benzoxazin-3-one
SMILESCCCCCCN1C(=O)C(CCOc2ccccc2CP(=O)(OCC)OCC)Oc2ccccc21
InChIInChI=1S/C27H38NO6P/c1-4-7-8-13-19-28-23-15-10-12-17-25(23)34-26(27(28)29)18-20-31-24-16-11-9-14-22(24)21-35(30,32-5-2)33-6-3/h9-12,14-17,26H,4-8,13,18-21H2,1-3H3
InChIKeyGOLSKKMKIDNWKH-UHFFFAOYSA-N
XLogP6.60
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(diethoxyphosphorylmethyl)phenoxy]ethyl]-4-hexyl-1,4-benzoxazin-3-one?
The IUPAC name of 2-[2-[2-(diethoxyphosphorylmethyl)phenoxy]ethyl]-4-hexyl-1,4-benzoxazin-3-one (CID 20580614) is 2-[2-[2-(diethoxyphosphorylmethyl)phenoxy]ethyl]-4-hexyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[2-[2-(diethoxyphosphorylmethyl)phenoxy]ethyl]-4-hexyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[2-[2-(diethoxyphosphorylmethyl)phenoxy]ethyl]-4-hexyl-1,4-benzoxazin-3-one is CCCCCCN1C(=O)C(CCOc2ccccc2CP(=O)(OCC)OCC)Oc2ccccc21.
What is the InChIKey of 2-[2-[2-(diethoxyphosphorylmethyl)phenoxy]ethyl]-4-hexyl-1,4-benzoxazin-3-one?
The InChIKey is GOLSKKMKIDNWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38NO6P/c1-4-7-8-13-19-28-23-15-10-12-17-25(23)34-26(27(28)29)18-20-31-24-16-11-9-14-22(24)21-35(30,32-5-2)33-6-3/h9-12,14-17,26H,4-8,13,18-21H2,1-3H3.
What are the key properties of 2-[2-[2-(diethoxyphosphorylmethyl)phenoxy]ethyl]-4-hexyl-1,4-benzoxazin-3-one?
2-[2-[2-(diethoxyphosphorylmethyl)phenoxy]ethyl]-4-hexyl-1,4-benzoxazin-3-one has a molecular weight of 503.58 g/mol, XLogP of 6.60, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(diethoxyphosphorylmethyl)phenoxy]ethyl]-4-hexyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 20580614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).