4,4-dipentyl-1H-3,1-benzoxazin-2-one

C18H27NO2 — CID 70402861

IUPAC4,4-dipentyl-1H-3,1-benzoxazin-2-one
SMILESCCCCCC1(CCCCC)OC(=O)Nc2ccccc21
InChIInChI=1S/C18H27NO2/c1-3-5-9-13-18(14-10-6-4-2)15-11-7-8-12-16(15)19-17(20)21-18/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3,(H,19,20)
InChIKeyWVVCKZHEOPSGBQ-UHFFFAOYSA-N
MW289.42 g/mol
LogP5.60
Rot. Bonds8

About 4,4-dipentyl-1H-3,1-benzoxazin-2-one

4,4-dipentyl-1H-3,1-benzoxazin-2-one (PubChem CID 70402861) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 4,4-dipentyl-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name4,4-dipentyl-1H-3,1-benzoxazin-2-one
PubChem CID70402861
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name4,4-dipentyl-1H-3,1-benzoxazin-2-one
SMILESCCCCCC1(CCCCC)OC(=O)Nc2ccccc21
InChIInChI=1S/C18H27NO2/c1-3-5-9-13-18(14-10-6-4-2)15-11-7-8-12-16(15)19-17(20)21-18/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3,(H,19,20)
InChIKeyWVVCKZHEOPSGBQ-UHFFFAOYSA-N
XLogP5.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.42
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dipentyl-1H-3,1-benzoxazin-2-one?
The IUPAC name of 4,4-dipentyl-1H-3,1-benzoxazin-2-one (CID 70402861) is 4,4-dipentyl-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 4,4-dipentyl-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 4,4-dipentyl-1H-3,1-benzoxazin-2-one is CCCCCC1(CCCCC)OC(=O)Nc2ccccc21.
What is the InChIKey of 4,4-dipentyl-1H-3,1-benzoxazin-2-one?
The InChIKey is WVVCKZHEOPSGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-5-9-13-18(14-10-6-4-2)15-11-7-8-12-16(15)19-17(20)21-18/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3,(H,19,20).
What are the key properties of 4,4-dipentyl-1H-3,1-benzoxazin-2-one?
4,4-dipentyl-1H-3,1-benzoxazin-2-one has a molecular weight of 289.42 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dipentyl-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 70402861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).