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

C18H17BrO6 — CID 7741505

IUPAC1,3-benzodioxol-5-yl 3-bromo-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Br)cc(C(=O)Oc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H17BrO6/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
InChIKeyQINFGQHQZCWHFZ-UHFFFAOYSA-N
MW409.23 g/mol
LogP4.19
Rot. Bonds6

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

1,3-benzodioxol-5-yl 3-bromo-5-methoxy-4-propoxybenzoate (PubChem CID 7741505) has the molecular formula C18H17BrO6 and a molecular weight of 409.23 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 3-bromo-5-methoxy-4-propoxybenzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 3-bromo-5-methoxy-4-propoxybenzoate
PubChem CID7741505
Molecular FormulaC18H17BrO6
Molecular Weight409.23 g/mol
Exact Mass408.02
IUPAC Name1,3-benzodioxol-5-yl 3-bromo-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Br)cc(C(=O)Oc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H17BrO6/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
InChIKeyQINFGQHQZCWHFZ-UHFFFAOYSA-N
XLogP4.19
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 54.19
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-4-ethoxy-5-methoxybenzoate
CID 7913306
1,3-benzodioxol-5-yl 3-chloro-5-methoxy-4-propoxybenzoate
CID 8766275
1,3-benzodioxol-5-yl 4-bromo-3,5-dimethoxybenzoate
CID 26688614
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 2559326
1,3-benzodioxol-5-yl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 9243955
1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate
CID 9243949
3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methoxy-N-methyl-4-propoxybenzamide
CID 34763497
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35862454
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enamide
CID 51138298
3-bromo-N,5-dimethoxy-4-propoxybenzamide
CID 51279320
2,3-dihydro-1,4-benzodioxin-6-yl 3-methoxy-4-methylbenzoate
CID 78829912

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 3-bromo-5-methoxy-4-propoxybenzoate?
The IUPAC name of 1,3-benzodioxol-5-yl 3-bromo-5-methoxy-4-propoxybenzoate (CID 7741505) is 1,3-benzodioxol-5-yl 3-bromo-5-methoxy-4-propoxybenzoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 3-bromo-5-methoxy-4-propoxybenzoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 3-bromo-5-methoxy-4-propoxybenzoate is CCCOc1c(Br)cc(C(=O)Oc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 1,3-benzodioxol-5-yl 3-bromo-5-methoxy-4-propoxybenzoate?
The InChIKey is QINFGQHQZCWHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO6/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-bromo-5-methoxy-4-propoxybenzoate?
1,3-benzodioxol-5-yl 3-bromo-5-methoxy-4-propoxybenzoate has a molecular weight of 409.23 g/mol, XLogP of 4.19, 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-bromo-5-methoxy-4-propoxybenzoate is sourced from PubChem (CID 7741505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).