8-chloro-1-[2-(3-methylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione

C17H14ClNO4 — CID 18803591

IUPAC8-chloro-1-[2-(3-methylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione
SMILESCc1cccc(OCCn2c(=O)oc(=O)c3cccc(Cl)c32)c1
InChIInChI=1S/C17H14ClNO4/c1-11-4-2-5-12(10-11)22-9-8-19-15-13(6-3-7-14(15)18)16(20)23-17(19)21/h2-7,10H,8-9H2,1H3
InChIKeyFGEXYEQPCPXKOT-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.00
Rot. Bonds4

About 8-chloro-1-[2-(3-methylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione

8-chloro-1-[2-(3-methylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione (PubChem CID 18803591) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is 8-chloro-1-[2-(3-methylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name8-chloro-1-[2-(3-methylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione
PubChem CID18803591
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name8-chloro-1-[2-(3-methylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione
SMILESCc1cccc(OCCn2c(=O)oc(=O)c3cccc(Cl)c32)c1
InChIInChI=1S/C17H14ClNO4/c1-11-4-2-5-12(10-11)22-9-8-19-15-13(6-3-7-14(15)18)16(20)23-17(19)21/h2-7,10H,8-9H2,1H3
InChIKeyFGEXYEQPCPXKOT-UHFFFAOYSA-N
XLogP3.00
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[2-(3-methylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione?
The IUPAC name of 8-chloro-1-[2-(3-methylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione (CID 18803591) is 8-chloro-1-[2-(3-methylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 8-chloro-1-[2-(3-methylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 8-chloro-1-[2-(3-methylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione is Cc1cccc(OCCn2c(=O)oc(=O)c3cccc(Cl)c32)c1.
What is the InChIKey of 8-chloro-1-[2-(3-methylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione?
The InChIKey is FGEXYEQPCPXKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4/c1-11-4-2-5-12(10-11)22-9-8-19-15-13(6-3-7-14(15)18)16(20)23-17(19)21/h2-7,10H,8-9H2,1H3.
What are the key properties of 8-chloro-1-[2-(3-methylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione?
8-chloro-1-[2-(3-methylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione has a molecular weight of 331.76 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[2-(3-methylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 18803591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).