1-[3-(2,5-dichlorophenoxy)propyl]-3,1-benzoxazine-2,4-dione

C17H13Cl2NO4 — CID 18802292

IUPAC1-[3-(2,5-dichlorophenoxy)propyl]-3,1-benzoxazine-2,4-dione
SMILESO=c1oc(=O)n(CCCOc2cc(Cl)ccc2Cl)c2ccccc12
InChIInChI=1S/C17H13Cl2NO4/c18-11-6-7-13(19)15(10-11)23-9-3-8-20-14-5-2-1-4-12(14)16(21)24-17(20)22/h1-2,4-7,10H,3,8-9H2
InChIKeyXQFDSSOIPMPCMT-UHFFFAOYSA-N
MW366.20 g/mol
LogP3.73
Rot. Bonds5

About 1-[3-(2,5-dichlorophenoxy)propyl]-3,1-benzoxazine-2,4-dione

1-[3-(2,5-dichlorophenoxy)propyl]-3,1-benzoxazine-2,4-dione (PubChem CID 18802292) has the molecular formula C17H13Cl2NO4 and a molecular weight of 366.20 g/mol. Its IUPAC name is 1-[3-(2,5-dichlorophenoxy)propyl]-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name1-[3-(2,5-dichlorophenoxy)propyl]-3,1-benzoxazine-2,4-dione
PubChem CID18802292
Molecular FormulaC17H13Cl2NO4
Molecular Weight366.20 g/mol
Exact Mass365.02
IUPAC Name1-[3-(2,5-dichlorophenoxy)propyl]-3,1-benzoxazine-2,4-dione
SMILESO=c1oc(=O)n(CCCOc2cc(Cl)ccc2Cl)c2ccccc12
InChIInChI=1S/C17H13Cl2NO4/c18-11-6-7-13(19)15(10-11)23-9-3-8-20-14-5-2-1-4-12(14)16(21)24-17(20)22/h1-2,4-7,10H,3,8-9H2
InChIKeyXQFDSSOIPMPCMT-UHFFFAOYSA-N
XLogP3.73
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 53.73
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 1-[3-(2,5-dichlorophenoxy)propyl]-3,1-benzoxazine-2,4-dione?
The IUPAC name of 1-[3-(2,5-dichlorophenoxy)propyl]-3,1-benzoxazine-2,4-dione (CID 18802292) is 1-[3-(2,5-dichlorophenoxy)propyl]-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 1-[3-(2,5-dichlorophenoxy)propyl]-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 1-[3-(2,5-dichlorophenoxy)propyl]-3,1-benzoxazine-2,4-dione is O=c1oc(=O)n(CCCOc2cc(Cl)ccc2Cl)c2ccccc12.
What is the InChIKey of 1-[3-(2,5-dichlorophenoxy)propyl]-3,1-benzoxazine-2,4-dione?
The InChIKey is XQFDSSOIPMPCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO4/c18-11-6-7-13(19)15(10-11)23-9-3-8-20-14-5-2-1-4-12(14)16(21)24-17(20)22/h1-2,4-7,10H,3,8-9H2.
What are the key properties of 1-[3-(2,5-dichlorophenoxy)propyl]-3,1-benzoxazine-2,4-dione?
1-[3-(2,5-dichlorophenoxy)propyl]-3,1-benzoxazine-2,4-dione has a molecular weight of 366.20 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dichlorophenoxy)propyl]-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 18802292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).