1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-3-pyridinyl]ethanone

C23H18ClNO3 — CID 147381779

IUPAC1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-3-pyridinyl]ethanone
SMILESO=C(Cc1ccc(-c2ccccc2Cl)nc1)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H18ClNO3/c24-18-4-2-1-3-17(18)19-7-5-15(13-25-19)11-22(26)23(9-10-23)16-6-8-20-21(12-16)28-14-27-20/h1-8,12-13H,9-11,14H2
InChIKeyDLCSQDPVEXTWHD-UHFFFAOYSA-N
MW391.85 g/mol
LogP4.97
Rot. Bonds5

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-3-pyridinyl]ethanone

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-3-pyridinyl]ethanone (PubChem CID 147381779) has the molecular formula C23H18ClNO3 and a molecular weight of 391.85 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-3-pyridinyl]ethanone
PubChem CID147381779
Molecular FormulaC23H18ClNO3
Molecular Weight391.85 g/mol
Exact Mass391.10
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-3-pyridinyl]ethanone
SMILESO=C(Cc1ccc(-c2ccccc2Cl)nc1)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H18ClNO3/c24-18-4-2-1-3-17(18)19-7-5-15(13-25-19)11-22(26)23(9-10-23)16-6-8-20-21(12-16)28-14-27-20/h1-8,12-13H,9-11,14H2
InChIKeyDLCSQDPVEXTWHD-UHFFFAOYSA-N
XLogP4.97
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]ethanone
CID 58554501
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-[5-[(S)-(2-chlorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]ethanone
CID 58554491
2-[5-[(R)-amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone
CID 58048549
2-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;molecular hydrogen
CID 158089108
1-(1,3-benzodioxol-5-yl)-N-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 113198918
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-propan-2-ylphenyl)-3-(trifluoromethyl)phenyl]ethanone
CID 123949317
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone
CID 58347190
1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]ethanone;5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-amine
CID 160807046
1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chloro-6-ethenylphenyl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 118327622
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(2-methoxyphenyl)-3-(trifluoromethyl)phenyl]ethanone
CID 123442688
1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(dimethylamino)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609794

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-3-pyridinyl]ethanone (CID 147381779) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-3-pyridinyl]ethanone is O=C(Cc1ccc(-c2ccccc2Cl)nc1)C1(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-3-pyridinyl]ethanone?
The InChIKey is DLCSQDPVEXTWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO3/c24-18-4-2-1-3-17(18)19-7-5-15(13-25-19)11-22(26)23(9-10-23)16-6-8-20-21(12-16)28-14-27-20/h1-8,12-13H,9-11,14H2.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-3-pyridinyl]ethanone?
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(2-chlorophenyl)-3-pyridinyl]ethanone has a molecular weight of 391.85 g/mol, XLogP of 4.97, 5 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-[6-(2-chlorophenyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 147381779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).