4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzaldehyde

C24H19NO4 — CID 123753281

IUPAC4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzaldehyde
SMILESO=Cc1ccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)cc1
InChIInChI=1S/C24H19NO4/c26-14-16-1-3-17(4-2-16)18-5-7-20(25-13-18)12-23(27)24(9-10-24)19-6-8-21-22(11-19)29-15-28-21/h1-8,11,13-14H,9-10,12,15H2
InChIKeyPEKBWNMYPXYDCN-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.13
Rot. Bonds6

About 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzaldehyde

4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzaldehyde (PubChem CID 123753281) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzaldehyde.

Molecular Properties

Compound Name4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzaldehyde
PubChem CID123753281
Molecular FormulaC24H19NO4
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Name4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzaldehyde
SMILESO=Cc1ccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)cc1
InChIInChI=1S/C24H19NO4/c26-14-16-1-3-17(4-2-16)18-5-7-20(25-13-18)12-23(27)24(9-10-24)19-6-8-21-22(11-19)29-15-28-21/h1-8,11,13-14H,9-10,12,15H2
InChIKeyPEKBWNMYPXYDCN-UHFFFAOYSA-N
XLogP4.13
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-(3,4-dimethoxyphenyl)-2-pyridinyl]ethanone
CID 58347066
2-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzoic acid;molecular hydrogen
CID 158089108
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone
CID 58347190
1-[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]phenyl]propan-1-one
CID 58346999
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(dimethylamino)phenyl]-2-pyridinyl]ethanone
CID 58347157
[[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]-(2-methoxyphenyl)methyl] methanesulfonate
CID 157468124
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-2-pyridinyl]ethanone
CID 147471865
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethanone
CID 58347329
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpropyl)phenyl]-2-pyridinyl]ethanone
CID 58346986
4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-pyridinyl]benzamide;molecular hydrogen
CID 161257292
1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 16678732
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(dimethylamino)phenyl]phenyl]ethanone
CID 123782603

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzaldehyde?
The IUPAC name of 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzaldehyde (CID 123753281) is 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzaldehyde.
What is the SMILES notation for 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzaldehyde?
The canonical SMILES for 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzaldehyde is O=Cc1ccc(-c2ccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)cc1.
What is the InChIKey of 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzaldehyde?
The InChIKey is PEKBWNMYPXYDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4/c26-14-16-1-3-17(4-2-16)18-5-7-20(25-13-18)12-23(27)24(9-10-24)19-6-8-21-22(11-19)29-15-28-21/h1-8,11,13-14H,9-10,12,15H2.
What are the key properties of 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzaldehyde?
4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzaldehyde has a molecular weight of 385.42 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-pyridinyl]benzaldehyde is sourced from PubChem (CID 123753281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).