1-(1,3-benzodioxol-5-yl)-3-(4-propoxyphenyl)propan-1-one

C19H20O4 — CID 53415848

IUPAC1-(1,3-benzodioxol-5-yl)-3-(4-propoxyphenyl)propan-1-one
SMILESCCCOc1ccc(CCC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H20O4/c1-2-11-21-16-7-3-14(4-8-16)5-9-17(20)15-6-10-18-19(12-15)23-13-22-18/h3-4,6-8,10,12H,2,5,9,11,13H2,1H3
InChIKeyLZFPOICGBHGZCA-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.02
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-3-(4-propoxyphenyl)propan-1-one

1-(1,3-benzodioxol-5-yl)-3-(4-propoxyphenyl)propan-1-one (PubChem CID 53415848) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(4-propoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(4-propoxyphenyl)propan-1-one
PubChem CID53415848
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(4-propoxyphenyl)propan-1-one
SMILESCCCOc1ccc(CCC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H20O4/c1-2-11-21-16-7-3-14(4-8-16)5-9-17(20)15-6-10-18-19(12-15)23-13-22-18/h3-4,6-8,10,12H,2,5,9,11,13H2,1H3
InChIKeyLZFPOICGBHGZCA-UHFFFAOYSA-N
XLogP4.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
N-(1,3-benzodioxol-5-yl)-4-oxo-4-(4-propoxyphenyl)butanamide
CID 9313911
2-(4-propoxyphenoxy)ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55324017
1,2-bis(4-propoxyphenyl)ethanone
CID 58229205
1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methanone
CID 43338385
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)phenyl]propan-1-one
CID 171976461
(4-propoxyphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 55364102
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-butoxyphenyl)prop-2-en-1-one
CID 17370249
N-[(4-propoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 28619903
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 18121430
propyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 60644564

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-propoxyphenyl)propan-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-propoxyphenyl)propan-1-one (CID 53415848) is 1-(1,3-benzodioxol-5-yl)-3-(4-propoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(4-propoxyphenyl)propan-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(4-propoxyphenyl)propan-1-one is CCCOc1ccc(CCC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(4-propoxyphenyl)propan-1-one?
The InChIKey is LZFPOICGBHGZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-2-11-21-16-7-3-14(4-8-16)5-9-17(20)15-6-10-18-19(12-15)23-13-22-18/h3-4,6-8,10,12H,2,5,9,11,13H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(4-propoxyphenyl)propan-1-one?
1-(1,3-benzodioxol-5-yl)-3-(4-propoxyphenyl)propan-1-one has a molecular weight of 312.37 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(4-propoxyphenyl)propan-1-one is sourced from PubChem (CID 53415848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).