6-chloro-1-[3-(2,5-dimethylphenoxy)propyl]-3,1-benzoxazine-2,4-dione

C19H18ClNO4 — CID 18803137

IUPAC6-chloro-1-[3-(2,5-dimethylphenoxy)propyl]-3,1-benzoxazine-2,4-dione
SMILESCc1ccc(C)c(OCCCn2c(=O)oc(=O)c3cc(Cl)ccc32)c1
InChIInChI=1S/C19H18ClNO4/c1-12-4-5-13(2)17(10-12)24-9-3-8-21-16-7-6-14(20)11-15(16)18(22)25-19(21)23/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyJSGSTKVEUCFHBG-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.69
Rot. Bonds5

About 6-chloro-1-[3-(2,5-dimethylphenoxy)propyl]-3,1-benzoxazine-2,4-dione

6-chloro-1-[3-(2,5-dimethylphenoxy)propyl]-3,1-benzoxazine-2,4-dione (PubChem CID 18803137) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is 6-chloro-1-[3-(2,5-dimethylphenoxy)propyl]-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name6-chloro-1-[3-(2,5-dimethylphenoxy)propyl]-3,1-benzoxazine-2,4-dione
PubChem CID18803137
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Name6-chloro-1-[3-(2,5-dimethylphenoxy)propyl]-3,1-benzoxazine-2,4-dione
SMILESCc1ccc(C)c(OCCCn2c(=O)oc(=O)c3cc(Cl)ccc32)c1
InChIInChI=1S/C19H18ClNO4/c1-12-4-5-13(2)17(10-12)24-9-3-8-21-16-7-6-14(20)11-15(16)18(22)25-19(21)23/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyJSGSTKVEUCFHBG-UHFFFAOYSA-N
XLogP3.69
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-chloro-1-[3-(2,5-dimethylphenoxy)propyl]-3,1-benzoxazine-2,4-dione?
The IUPAC name of 6-chloro-1-[3-(2,5-dimethylphenoxy)propyl]-3,1-benzoxazine-2,4-dione (CID 18803137) is 6-chloro-1-[3-(2,5-dimethylphenoxy)propyl]-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 6-chloro-1-[3-(2,5-dimethylphenoxy)propyl]-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 6-chloro-1-[3-(2,5-dimethylphenoxy)propyl]-3,1-benzoxazine-2,4-dione is Cc1ccc(C)c(OCCCn2c(=O)oc(=O)c3cc(Cl)ccc32)c1.
What is the InChIKey of 6-chloro-1-[3-(2,5-dimethylphenoxy)propyl]-3,1-benzoxazine-2,4-dione?
The InChIKey is JSGSTKVEUCFHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-12-4-5-13(2)17(10-12)24-9-3-8-21-16-7-6-14(20)11-15(16)18(22)25-19(21)23/h4-7,10-11H,3,8-9H2,1-2H3.
What are the key properties of 6-chloro-1-[3-(2,5-dimethylphenoxy)propyl]-3,1-benzoxazine-2,4-dione?
6-chloro-1-[3-(2,5-dimethylphenoxy)propyl]-3,1-benzoxazine-2,4-dione has a molecular weight of 359.81 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[3-(2,5-dimethylphenoxy)propyl]-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 18803137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).