3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propyl 2-chloro-5-methylbenzoate

C20H21ClO6 — CID 71202907

IUPAC3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propyl 2-chloro-5-methylbenzoate
SMILESCOc1c(CCCOC(=O)c2cc(C)ccc2Cl)cc2c(c1OC)OCO2
InChIInChI=1S/C20H21ClO6/c1-12-6-7-15(21)14(9-12)20(22)25-8-4-5-13-10-16-18(27-11-26-16)19(24-3)17(13)23-2/h6-7,9-10H,4-5,8,11H2,1-3H3
InChIKeyRLEPXJQJNOTICI-UHFFFAOYSA-N
MW392.84 g/mol
LogP4.18
Rot. Bonds7

About 3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propyl 2-chloro-5-methylbenzoate

3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propyl 2-chloro-5-methylbenzoate (PubChem CID 71202907) has the molecular formula C20H21ClO6 and a molecular weight of 392.84 g/mol. Its IUPAC name is 3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propyl 2-chloro-5-methylbenzoate.

Molecular Properties

Compound Name3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propyl 2-chloro-5-methylbenzoate
PubChem CID71202907
Molecular FormulaC20H21ClO6
Molecular Weight392.84 g/mol
Exact Mass392.10
IUPAC Name3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propyl 2-chloro-5-methylbenzoate
SMILESCOc1c(CCCOC(=O)c2cc(C)ccc2Cl)cc2c(c1OC)OCO2
InChIInChI=1S/C20H21ClO6/c1-12-6-7-15(21)14(9-12)20(22)25-8-4-5-13-10-16-18(27-11-26-16)19(24-3)17(13)23-2/h6-7,9-10H,4-5,8,11H2,1-3H3
InChIKeyRLEPXJQJNOTICI-UHFFFAOYSA-N
XLogP4.18
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propyl 2-chloro-5-methylbenzoate?
The IUPAC name of 3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propyl 2-chloro-5-methylbenzoate (CID 71202907) is 3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propyl 2-chloro-5-methylbenzoate.
What is the SMILES notation for 3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propyl 2-chloro-5-methylbenzoate?
The canonical SMILES for 3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propyl 2-chloro-5-methylbenzoate is COc1c(CCCOC(=O)c2cc(C)ccc2Cl)cc2c(c1OC)OCO2.
What is the InChIKey of 3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propyl 2-chloro-5-methylbenzoate?
The InChIKey is RLEPXJQJNOTICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO6/c1-12-6-7-15(21)14(9-12)20(22)25-8-4-5-13-10-16-18(27-11-26-16)19(24-3)17(13)23-2/h6-7,9-10H,4-5,8,11H2,1-3H3.
What are the key properties of 3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propyl 2-chloro-5-methylbenzoate?
3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propyl 2-chloro-5-methylbenzoate has a molecular weight of 392.84 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propyl 2-chloro-5-methylbenzoate is sourced from PubChem (CID 71202907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).