(4-propoxyphenyl) 1,3-benzodioxole-4-carboxylate

C17H16O5 — CID 55861432

IUPAC(4-propoxyphenyl) 1,3-benzodioxole-4-carboxylate
SMILESCCCOc1ccc(OC(=O)c2cccc3c2OCO3)cc1
InChIInChI=1S/C17H16O5/c1-2-10-19-12-6-8-13(9-7-12)22-17(18)14-4-3-5-15-16(14)21-11-20-15/h3-9H,2,10-11H2,1H3
InChIKeyNPGIKBRGFXAGSS-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.42
Rot. Bonds5

About (4-propoxyphenyl) 1,3-benzodioxole-4-carboxylate

(4-propoxyphenyl) 1,3-benzodioxole-4-carboxylate (PubChem CID 55861432) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is (4-propoxyphenyl) 1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Name(4-propoxyphenyl) 1,3-benzodioxole-4-carboxylate
PubChem CID55861432
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name(4-propoxyphenyl) 1,3-benzodioxole-4-carboxylate
SMILESCCCOc1ccc(OC(=O)c2cccc3c2OCO3)cc1
InChIInChI=1S/C17H16O5/c1-2-10-19-12-6-8-13(9-7-12)22-17(18)14-4-3-5-15-16(14)21-11-20-15/h3-9H,2,10-11H2,1H3
InChIKeyNPGIKBRGFXAGSS-UHFFFAOYSA-N
XLogP3.42
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,3-benzodioxole-4-carboxamide
CID 55898097
propyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 43614674
[3-(1,3-benzodioxole-4-carbonyloxy)-2,2-bis(1,3-benzodioxole-4-carbonyloxymethyl)propyl] 1,3-benzodioxole-4-carboxylate
CID 54404719
(2-chloro-4-cyano-6-ethoxyphenyl) 1,3-benzodioxole-4-carboxylate
CID 55966784
[4-(4-acetyloxyphenoxy)carbonylphenyl] 4-propoxybenzoate
CID 58981515
1,3-benzodioxole-4-carboxylate
CID 6946476
(4-propoxyphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 55364102
(4-hexoxyphenyl) 2-chlorobenzoate
CID 4230058
(7-methoxynaphthalen-2-yl) 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 60596820
N-(3-methoxypropyl)-1,3-benzodioxole-4-carboxamide
CID 110699403
propyl N-(1,3-benzodioxol-4-ylmethyl)carbamate
CID 112738825
(4-hydroxyphenyl) 4-propoxybenzoate
CID 22925850

Frequently Asked Questions

What is the IUPAC name of (4-propoxyphenyl) 1,3-benzodioxole-4-carboxylate?
The IUPAC name of (4-propoxyphenyl) 1,3-benzodioxole-4-carboxylate (CID 55861432) is (4-propoxyphenyl) 1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for (4-propoxyphenyl) 1,3-benzodioxole-4-carboxylate?
The canonical SMILES for (4-propoxyphenyl) 1,3-benzodioxole-4-carboxylate is CCCOc1ccc(OC(=O)c2cccc3c2OCO3)cc1.
What is the InChIKey of (4-propoxyphenyl) 1,3-benzodioxole-4-carboxylate?
The InChIKey is NPGIKBRGFXAGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-2-10-19-12-6-8-13(9-7-12)22-17(18)14-4-3-5-15-16(14)21-11-20-15/h3-9H,2,10-11H2,1H3.
What are the key properties of (4-propoxyphenyl) 1,3-benzodioxole-4-carboxylate?
(4-propoxyphenyl) 1,3-benzodioxole-4-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxyphenyl) 1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 55861432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).