1,3-benzodioxol-5-yl 3-chloro-5-methoxy-4-propoxybenzoate

C18H17ClO6 — CID 8766275

IUPAC1,3-benzodioxol-5-yl 3-chloro-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H17ClO6/c1-3-6-22-17-13(19)7-11(8-16(17)21-2)18(20)25-12-4-5-14-15(9-12)24-10-23-14/h4-5,7-9H,3,6,10H2,1-2H3
InChIKeyFOSHDHFHNBIORS-UHFFFAOYSA-N
MW364.78 g/mol
LogP4.09
Rot. Bonds6

About 1,3-benzodioxol-5-yl 3-chloro-5-methoxy-4-propoxybenzoate

1,3-benzodioxol-5-yl 3-chloro-5-methoxy-4-propoxybenzoate (PubChem CID 8766275) has the molecular formula C18H17ClO6 and a molecular weight of 364.78 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 3-chloro-5-methoxy-4-propoxybenzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 3-chloro-5-methoxy-4-propoxybenzoate
PubChem CID8766275
Molecular FormulaC18H17ClO6
Molecular Weight364.78 g/mol
Exact Mass364.07
IUPAC Name1,3-benzodioxol-5-yl 3-chloro-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H17ClO6/c1-3-6-22-17-13(19)7-11(8-16(17)21-2)18(20)25-12-4-5-14-15(9-12)24-10-23-14/h4-5,7-9H,3,6,10H2,1-2H3
InChIKeyFOSHDHFHNBIORS-UHFFFAOYSA-N
XLogP4.09
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.78
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1,3-benzodioxol-5-yl 3-bromo-5-methoxy-4-propoxybenzoate
CID 7741505
1,3-benzodioxol-5-yl 3-bromo-4-ethoxy-5-methoxybenzoate
CID 7913306
1,3-benzodioxol-5-yl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 9243955
1,3-benzodioxol-5-yl 4-bromo-3,5-dimethoxybenzoate
CID 26688614
1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate
CID 9243949
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-chloro-5-methoxy-4-propoxybenzoyl)amino]thiourea
CID 24637405
N-(1,3-benzodioxol-5-yl)-3-chloro-5-ethoxy-4-propoxybenzamide
CID 2521191
(4-methoxyphenyl) 3,5-dichloro-4-pentoxybenzoate
CID 18848445
1,3-benzodioxol-5-yl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 8766247
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-5-ethoxy-N-ethyl-4-propoxybenzamide
CID 55372162
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 55311387
2,3-dihydro-1H-inden-5-yl 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 2439835

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 3-chloro-5-methoxy-4-propoxybenzoate?
The IUPAC name of 1,3-benzodioxol-5-yl 3-chloro-5-methoxy-4-propoxybenzoate (CID 8766275) is 1,3-benzodioxol-5-yl 3-chloro-5-methoxy-4-propoxybenzoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 3-chloro-5-methoxy-4-propoxybenzoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 3-chloro-5-methoxy-4-propoxybenzoate is CCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 1,3-benzodioxol-5-yl 3-chloro-5-methoxy-4-propoxybenzoate?
The InChIKey is FOSHDHFHNBIORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO6/c1-3-6-22-17-13(19)7-11(8-16(17)21-2)18(20)25-12-4-5-14-15(9-12)24-10-23-14/h4-5,7-9H,3,6,10H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl 3-chloro-5-methoxy-4-propoxybenzoate?
1,3-benzodioxol-5-yl 3-chloro-5-methoxy-4-propoxybenzoate has a molecular weight of 364.78 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 3-chloro-5-methoxy-4-propoxybenzoate is sourced from PubChem (CID 8766275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).