7-chloro-2-undecyl-3,1-benzoxazin-4-one

C19H26ClNO2 — CID 606775

IUPAC7-chloro-2-undecyl-3,1-benzoxazin-4-one
SMILESCCCCCCCCCCCc1nc2cc(Cl)ccc2c(=O)o1
InChIInChI=1S/C19H26ClNO2/c1-2-3-4-5-6-7-8-9-10-11-18-21-17-14-15(20)12-13-16(17)19(22)23-18/h12-14H,2-11H2,1H3
InChIKeyJSSWMLWRDISSJX-UHFFFAOYSA-N
MW335.88 g/mol
LogP5.91
Rot. Bonds10

About 7-chloro-2-undecyl-3,1-benzoxazin-4-one

7-chloro-2-undecyl-3,1-benzoxazin-4-one (PubChem CID 606775) has the molecular formula C19H26ClNO2 and a molecular weight of 335.88 g/mol. Its IUPAC name is 7-chloro-2-undecyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name7-chloro-2-undecyl-3,1-benzoxazin-4-one
PubChem CID606775
Molecular FormulaC19H26ClNO2
Molecular Weight335.88 g/mol
Exact Mass335.17
IUPAC Name7-chloro-2-undecyl-3,1-benzoxazin-4-one
SMILESCCCCCCCCCCCc1nc2cc(Cl)ccc2c(=O)o1
InChIInChI=1S/C19H26ClNO2/c1-2-3-4-5-6-7-8-9-10-11-18-21-17-14-15(20)12-13-16(17)19(22)23-18/h12-14H,2-11H2,1H3
InChIKeyJSSWMLWRDISSJX-UHFFFAOYSA-N
XLogP5.91
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.88
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-chloro-2-undecyl-3,1-benzoxazin-4-one?
The IUPAC name of 7-chloro-2-undecyl-3,1-benzoxazin-4-one (CID 606775) is 7-chloro-2-undecyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 7-chloro-2-undecyl-3,1-benzoxazin-4-one?
The canonical SMILES for 7-chloro-2-undecyl-3,1-benzoxazin-4-one is CCCCCCCCCCCc1nc2cc(Cl)ccc2c(=O)o1.
What is the InChIKey of 7-chloro-2-undecyl-3,1-benzoxazin-4-one?
The InChIKey is JSSWMLWRDISSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO2/c1-2-3-4-5-6-7-8-9-10-11-18-21-17-14-15(20)12-13-16(17)19(22)23-18/h12-14H,2-11H2,1H3.
What are the key properties of 7-chloro-2-undecyl-3,1-benzoxazin-4-one?
7-chloro-2-undecyl-3,1-benzoxazin-4-one has a molecular weight of 335.88 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-undecyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 606775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).