1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-methyl-5-(3-methylphenyl)phenyl]ethanone

C26H24O3 — CID 123751897

IUPAC1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-methyl-5-(3-methylphenyl)phenyl]ethanone
SMILESCc1cccc(-c2ccc(C)c(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)c1
InChIInChI=1S/C26H24O3/c1-17-4-3-5-19(12-17)20-7-6-18(2)21(13-20)14-25(27)26(10-11-26)22-8-9-23-24(15-22)29-16-28-23/h3-9,12-13,15H,10-11,14,16H2,1-2H3
InChIKeyCPBUTVLEGRKKGY-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.54
Rot. Bonds5

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-methyl-5-(3-methylphenyl)phenyl]ethanone

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-methyl-5-(3-methylphenyl)phenyl]ethanone (PubChem CID 123751897) has the molecular formula C26H24O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-methyl-5-(3-methylphenyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-methyl-5-(3-methylphenyl)phenyl]ethanone
PubChem CID123751897
Molecular FormulaC26H24O3
Molecular Weight384.48 g/mol
Exact Mass384.17
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-methyl-5-(3-methylphenyl)phenyl]ethanone
SMILESCc1cccc(-c2ccc(C)c(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)c1
InChIInChI=1S/C26H24O3/c1-17-4-3-5-19(12-17)20-7-6-18(2)21(13-20)14-25(27)26(10-11-26)22-8-9-23-24(15-22)29-16-28-23/h3-9,12-13,15H,10-11,14,16H2,1-2H3
InChIKeyCPBUTVLEGRKKGY-UHFFFAOYSA-N
XLogP5.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-methylphenyl]benzenesulfinate
CID 123143597
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(dimethylamino)phenyl]phenyl]ethanone
CID 123782603
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(3-methylphenyl)-4-(trifluoromethoxy)phenyl]ethanone
CID 123992012
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(3-methoxyphenyl)phenyl]ethanone
CID 123803503
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone
CID 123409918
1-(1,3-benzodioxol-5-yl)-N-ethyl-N-(3-methylphenyl)cyclopropane-1-carboxamide
CID 113198989
3-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-methylbenzamide
CID 123945612
1-(1,3-benzodioxol-5-yl)-N-[2-methyl-5-(4-methylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206827
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone
CID 123194744
2-[4-[3-(aminomethyl)phenyl]-3-methylphenyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;molecular hydrogen
CID 160727208
N-[[4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]phenyl]methyl]methanesulfonamide
CID 161084995
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(4-ethylphenyl)-3-methylphenyl]ethanone;molecular hydrogen
CID 160733229

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-methyl-5-(3-methylphenyl)phenyl]ethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-methyl-5-(3-methylphenyl)phenyl]ethanone (CID 123751897) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-methyl-5-(3-methylphenyl)phenyl]ethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-methyl-5-(3-methylphenyl)phenyl]ethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-methyl-5-(3-methylphenyl)phenyl]ethanone is Cc1cccc(-c2ccc(C)c(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)c1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-methyl-5-(3-methylphenyl)phenyl]ethanone?
The InChIKey is CPBUTVLEGRKKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O3/c1-17-4-3-5-19(12-17)20-7-6-18(2)21(13-20)14-25(27)26(10-11-26)22-8-9-23-24(15-22)29-16-28-23/h3-9,12-13,15H,10-11,14,16H2,1-2H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-methyl-5-(3-methylphenyl)phenyl]ethanone?
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-methyl-5-(3-methylphenyl)phenyl]ethanone has a molecular weight of 384.48 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-methyl-5-(3-methylphenyl)phenyl]ethanone is sourced from PubChem (CID 123751897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).