2,3-dihydro-1,4-benzodioxin-6-yl 3-(3-bromophenyl)propanoate

C17H15BrO4 — CID 78829795

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl 3-(3-bromophenyl)propanoate
SMILESO=C(CCc1cccc(Br)c1)Oc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H15BrO4/c18-13-3-1-2-12(10-13)4-7-17(19)22-14-5-6-15-16(11-14)21-9-8-20-15/h1-3,5-6,10-11H,4,7-9H2
InChIKeyFBIODTJBUAXVRG-UHFFFAOYSA-N
MW363.21 g/mol
LogP3.76
Rot. Bonds4

About 2,3-dihydro-1,4-benzodioxin-6-yl 3-(3-bromophenyl)propanoate

2,3-dihydro-1,4-benzodioxin-6-yl 3-(3-bromophenyl)propanoate (PubChem CID 78829795) has the molecular formula C17H15BrO4 and a molecular weight of 363.21 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl 3-(3-bromophenyl)propanoate.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl 3-(3-bromophenyl)propanoate
PubChem CID78829795
Molecular FormulaC17H15BrO4
Molecular Weight363.21 g/mol
Exact Mass362.02
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl 3-(3-bromophenyl)propanoate
SMILESO=C(CCc1cccc(Br)c1)Oc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H15BrO4/c18-13-3-1-2-12(10-13)4-7-17(19)22-14-5-6-15-16(11-14)21-9-8-20-15/h1-3,5-6,10-11H,4,7-9H2
InChIKeyFBIODTJBUAXVRG-UHFFFAOYSA-N
XLogP3.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86944059
(3-acetylphenyl) 3-(3-bromophenyl)propanoate
CID 78779771
2,3-dihydro-1,4-benzodioxin-6-yl 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 78832286
2-[(3-bromophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-ethylpropanamide
CID 132616096
3-(3-bromophenoxy)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 9170692
N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 52572835
methyl 3-[4-[(3-bromophenyl)methoxy]phenyl]propanoate
CID 23136270
1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
CID 155681715
2-(3-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 60616411
4-(3-bromophenyl)-1-chlorobutan-2-one
CID 39361872
(2-chlorophenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86944057
(3-chlorophenyl) 3-(3-chlorophenyl)propanoate
CID 1407466

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl 3-(3-bromophenyl)propanoate?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl 3-(3-bromophenyl)propanoate (CID 78829795) is 2,3-dihydro-1,4-benzodioxin-6-yl 3-(3-bromophenyl)propanoate.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl 3-(3-bromophenyl)propanoate?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl 3-(3-bromophenyl)propanoate is O=C(CCc1cccc(Br)c1)Oc1ccc2c(c1)OCCO2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl 3-(3-bromophenyl)propanoate?
The InChIKey is FBIODTJBUAXVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO4/c18-13-3-1-2-12(10-13)4-7-17(19)22-14-5-6-15-16(11-14)21-9-8-20-15/h1-3,5-6,10-11H,4,7-9H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl 3-(3-bromophenyl)propanoate?
2,3-dihydro-1,4-benzodioxin-6-yl 3-(3-bromophenyl)propanoate has a molecular weight of 363.21 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl 3-(3-bromophenyl)propanoate is sourced from PubChem (CID 78829795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).