(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate

C18H17ClO4 — CID 7364716

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)cc1
InChIInChI=1S/C18H17ClO4/c1-2-12-3-5-13(6-4-12)18(20)22-10-15-8-16(19)7-14-9-21-11-23-17(14)15/h3-8H,2,9-11H2,1H3
InChIKeySDDKTXFAYRLVCQ-UHFFFAOYSA-N
MW332.78 g/mol
LogP4.13
Rot. Bonds4

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate (PubChem CID 7364716) has the molecular formula C18H17ClO4 and a molecular weight of 332.78 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
PubChem CID7364716
Molecular FormulaC18H17ClO4
Molecular Weight332.78 g/mol
Exact Mass332.08
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)cc1
InChIInChI=1S/C18H17ClO4/c1-2-12-3-5-13(6-4-12)18(20)22-10-15-8-16(19)7-14-9-21-11-23-17(14)15/h3-8H,2,9-11H2,1H3
InChIKeySDDKTXFAYRLVCQ-UHFFFAOYSA-N
XLogP4.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate 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-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate (CID 7364716) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate is CCc1ccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)cc1.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate?
The InChIKey is SDDKTXFAYRLVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO4/c1-2-12-3-5-13(6-4-12)18(20)22-10-15-8-16(19)7-14-9-21-11-23-17(14)15/h3-8H,2,9-11H2,1H3.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate has a molecular weight of 332.78 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate is sourced from PubChem (CID 7364716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).