6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione

C19H17Cl2NO4 — CID 18803165

IUPAC6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
SMILESCc1cc(OCCCCn2c(=O)oc(=O)c3cc(Cl)ccc32)ccc1Cl
InChIInChI=1S/C19H17Cl2NO4/c1-12-10-14(5-6-16(12)21)25-9-3-2-8-22-17-7-4-13(20)11-15(17)18(23)26-19(22)24/h4-7,10-11H,2-3,8-9H2,1H3
InChIKeyHTORVONSHKJPQM-UHFFFAOYSA-N
MW394.25 g/mol
LogP4.43
Rot. Bonds6

About 6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione

6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione (PubChem CID 18803165) has the molecular formula C19H17Cl2NO4 and a molecular weight of 394.25 g/mol. Its IUPAC name is 6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
PubChem CID18803165
Molecular FormulaC19H17Cl2NO4
Molecular Weight394.25 g/mol
Exact Mass393.05
IUPAC Name6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione
SMILESCc1cc(OCCCCn2c(=O)oc(=O)c3cc(Cl)ccc32)ccc1Cl
InChIInChI=1S/C19H17Cl2NO4/c1-12-10-14(5-6-16(12)21)25-9-3-2-8-22-17-7-4-13(20)11-15(17)18(23)26-19(22)24/h4-7,10-11H,2-3,8-9H2,1H3
InChIKeyHTORVONSHKJPQM-UHFFFAOYSA-N
XLogP4.43
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione?
The IUPAC name of 6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione (CID 18803165) is 6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione is Cc1cc(OCCCCn2c(=O)oc(=O)c3cc(Cl)ccc32)ccc1Cl.
What is the InChIKey of 6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione?
The InChIKey is HTORVONSHKJPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO4/c1-12-10-14(5-6-16(12)21)25-9-3-2-8-22-17-7-4-13(20)11-15(17)18(23)26-19(22)24/h4-7,10-11H,2-3,8-9H2,1H3.
What are the key properties of 6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione?
6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione has a molecular weight of 394.25 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[4-(4-chloro-3-methylphenoxy)butyl]-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 18803165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).