(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate

C18H17ClO4 — CID 7604452

IUPAC(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)c1
InChIInChI=1S/C18H17ClO4/c1-11-5-12(2)7-14(6-11)18(20)23-10-13-8-15(19)17-16(9-13)21-3-4-22-17/h5-9H,3-4,10H2,1-2H3
InChIKeyMYIOYDPXCCJECE-UHFFFAOYSA-N
MW332.78 g/mol
LogP4.09
Rot. Bonds3

About (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate (PubChem CID 7604452) has the molecular formula C18H17ClO4 and a molecular weight of 332.78 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate
PubChem CID7604452
Molecular FormulaC18H17ClO4
Molecular Weight332.78 g/mol
Exact Mass332.08
IUPAC Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)c1
InChIInChI=1S/C18H17ClO4/c1-11-5-12(2)7-14(6-11)18(20)23-10-13-8-15(19)17-16(9-13)21-3-4-22-17/h5-9H,3-4,10H2,1-2H3
InChIKeyMYIOYDPXCCJECE-UHFFFAOYSA-N
XLogP4.09
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 ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
CID 18193298
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate
CID 24633828
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-propan-2-yloxybenzoate
CID 7627354
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 18098842
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl furan-2-carboxylate
CID 18196862
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 27110882
[3-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)oxy-2-oxopropyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 31707236
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7630406
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-hydroxy-5-methoxybenzoate
CID 7630683
2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504982
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 8942430
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 18227167

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate?
The IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate (CID 7604452) is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate.
What is the SMILES notation for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate?
The canonical SMILES for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)c1.
What is the InChIKey of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate?
The InChIKey is MYIOYDPXCCJECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO4/c1-11-5-12(2)7-14(6-11)18(20)23-10-13-8-15(19)17-16(9-13)21-3-4-22-17/h5-9H,3-4,10H2,1-2H3.
What are the key properties of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate?
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate has a molecular weight of 332.78 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate is sourced from PubChem (CID 7604452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).