1-[3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]-4-methylphenyl]ethanone;ethane

C25H38O4 — CID 144776646

IUPAC1-[3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]-4-methylphenyl]ethanone;ethane
SMILESCC.CC.CC.CC(=O)c1ccc(C)c(OCc2ccc3c(c2)OC(C)(C)O3)c1
InChIInChI=1S/C19H20O4.3C2H6/c1-12-5-7-15(13(2)20)10-17(12)21-11-14-6-8-16-18(9-14)23-19(3,4)22-16;3*1-2/h5-10H,11H2,1-4H3;3*1-2H3
InChIKeySODGCAWVBCNHAE-UHFFFAOYSA-N
MW402.58 g/mol
LogP7.36
Rot. Bonds4

About 1-[3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]-4-methylphenyl]ethanone;ethane

1-[3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]-4-methylphenyl]ethanone;ethane (PubChem CID 144776646) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is 1-[3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]-4-methylphenyl]ethanone;ethane.

Molecular Properties

Compound Name1-[3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]-4-methylphenyl]ethanone;ethane
PubChem CID144776646
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name1-[3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]-4-methylphenyl]ethanone;ethane
SMILESCC.CC.CC.CC(=O)c1ccc(C)c(OCc2ccc3c(c2)OC(C)(C)O3)c1
InChIInChI=1S/C19H20O4.3C2H6/c1-12-5-7-15(13(2)20)10-17(12)21-11-14-6-8-16-18(9-14)23-19(3,4)22-16;3*1-2/h5-10H,11H2,1-4H3;3*1-2H3
InChIKeySODGCAWVBCNHAE-UHFFFAOYSA-N
XLogP7.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]-4-methylphenyl]ethanone;ethane?
The IUPAC name of 1-[3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]-4-methylphenyl]ethanone;ethane (CID 144776646) is 1-[3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]-4-methylphenyl]ethanone;ethane.
What is the SMILES notation for 1-[3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]-4-methylphenyl]ethanone;ethane?
The canonical SMILES for 1-[3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]-4-methylphenyl]ethanone;ethane is CC.CC.CC.CC(=O)c1ccc(C)c(OCc2ccc3c(c2)OC(C)(C)O3)c1.
What is the InChIKey of 1-[3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]-4-methylphenyl]ethanone;ethane?
The InChIKey is SODGCAWVBCNHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4.3C2H6/c1-12-5-7-15(13(2)20)10-17(12)21-11-14-6-8-16-18(9-14)23-19(3,4)22-16;3*1-2/h5-10H,11H2,1-4H3;3*1-2H3.
What are the key properties of 1-[3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]-4-methylphenyl]ethanone;ethane?
1-[3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]-4-methylphenyl]ethanone;ethane has a molecular weight of 402.58 g/mol, XLogP of 7.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxy]-4-methylphenyl]ethanone;ethane is sourced from PubChem (CID 144776646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).