1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(3-methoxyphenyl)phenyl]ethanone

C25H22O4 — CID 123803503

IUPAC1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(3-methoxyphenyl)phenyl]ethanone
SMILESCOc1cccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc2)c1
InChIInChI=1S/C25H22O4/c1-27-21-4-2-3-19(14-21)18-7-5-17(6-8-18)13-24(26)25(11-12-25)20-9-10-22-23(15-20)29-16-28-22/h2-10,14-15H,11-13,16H2,1H3
InChIKeyCOYUXWDAWGLYAS-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.93
Rot. Bonds6

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(3-methoxyphenyl)phenyl]ethanone

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(3-methoxyphenyl)phenyl]ethanone (PubChem CID 123803503) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(3-methoxyphenyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(3-methoxyphenyl)phenyl]ethanone
PubChem CID123803503
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(3-methoxyphenyl)phenyl]ethanone
SMILESCOc1cccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc2)c1
InChIInChI=1S/C25H22O4/c1-27-21-4-2-3-19(14-21)18-7-5-17(6-8-18)13-24(26)25(11-12-25)20-9-10-22-23(15-20)29-16-28-22/h2-10,14-15H,11-13,16H2,1H3
InChIKeyCOYUXWDAWGLYAS-UHFFFAOYSA-N
XLogP4.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-ethyl-3-(3-methoxyphenyl)phenyl]ethanone
CID 123964137
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(3-methoxyphenyl)-5-(trifluoromethyl)phenyl]ethanone
CID 123538489
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone
CID 123409918
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-[4-ethyl-3-(4-methoxyphenyl)phenyl]ethanone
CID 123763829
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-(2-propan-2-ylphenyl)phenyl]ethanone
CID 123427327
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-methyl-5-(3-methylphenyl)phenyl]ethanone
CID 123751897
3-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-methylbenzamide
CID 123945612
4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N,N-dipropylbenzenesulfinamide
CID 159077804
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone
CID 123194744
1-(1,3-benzodioxol-5-yl)-N-(2-methoxy-5-phenylphenyl)cyclopropane-1-carboxamide
CID 59206321

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(3-methoxyphenyl)phenyl]ethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(3-methoxyphenyl)phenyl]ethanone (CID 123803503) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(3-methoxyphenyl)phenyl]ethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(3-methoxyphenyl)phenyl]ethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(3-methoxyphenyl)phenyl]ethanone is COc1cccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc2)c1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(3-methoxyphenyl)phenyl]ethanone?
The InChIKey is COYUXWDAWGLYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4/c1-27-21-4-2-3-19(14-21)18-7-5-17(6-8-18)13-24(26)25(11-12-25)20-9-10-22-23(15-20)29-16-28-22/h2-10,14-15H,11-13,16H2,1H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(3-methoxyphenyl)phenyl]ethanone?
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(3-methoxyphenyl)phenyl]ethanone has a molecular weight of 386.45 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(3-methoxyphenyl)phenyl]ethanone is sourced from PubChem (CID 123803503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).