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

C18H17ClO4 — CID 7794134

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)cc1C
InChIInChI=1S/C18H17ClO4/c1-11-3-4-13(5-12(11)2)18(20)22-9-15-7-16(19)6-14-8-21-10-23-17(14)15/h3-7H,8-10H2,1-2H3
InChIKeyCEJLPMPXOWCECB-UHFFFAOYSA-N
MW332.78 g/mol
LogP4.18
Rot. Bonds3

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

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate (PubChem CID 7794134) 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 3,4-dimethylbenzoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
PubChem CID7794134
Molecular FormulaC18H17ClO4
Molecular Weight332.78 g/mol
Exact Mass332.08
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)cc1C
InChIInChI=1S/C18H17ClO4/c1-11-3-4-13(5-12(11)2)18(20)22-9-15-7-16(19)6-14-8-21-10-23-17(14)15/h3-7H,8-10H2,1-2H3
InChIKeyCEJLPMPXOWCECB-UHFFFAOYSA-N
XLogP4.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 7364716
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate
CID 7647963
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010418
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811507
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate
CID 7203869
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275010
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(propan-2-yloxymethyl)benzoate
CID 8985876
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-methylthiophene-2-carboxylate
CID 7505232
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7416188
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646953
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
CID 7508664

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate (CID 7794134) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate is Cc1ccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)cc1C.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate?
The InChIKey is CEJLPMPXOWCECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO4/c1-11-3-4-13(5-12(11)2)18(20)22-9-15-7-16(19)6-14-8-21-10-23-17(14)15/h3-7H,8-10H2,1-2H3.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate has a molecular weight of 332.78 g/mol, XLogP of 4.18, 3 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 3,4-dimethylbenzoate is sourced from PubChem (CID 7794134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).