[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate

C22H17NO5 — CID 40764106

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(C2CC2)nc2ccccc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H17NO5/c24-19(14-7-8-20-21(9-14)28-12-27-20)11-26-22(25)16-10-18(13-5-6-13)23-17-4-2-1-3-15(16)17/h1-4,7-10,13H,5-6,11-12H2
InChIKeySRMGSRVZMSHCCT-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.88
Rot. Bonds5

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate (PubChem CID 40764106) has the molecular formula C22H17NO5 and a molecular weight of 375.38 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate
PubChem CID40764106
Molecular FormulaC22H17NO5
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(C2CC2)nc2ccccc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H17NO5/c24-19(14-7-8-20-21(9-14)28-12-27-20)11-26-22(25)16-10-18(13-5-6-13)23-17-4-2-1-3-15(16)17/h1-4,7-10,13H,5-6,11-12H2
InChIKeySRMGSRVZMSHCCT-UHFFFAOYSA-N
XLogP3.88
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7890937
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2497293
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 17425090
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate
CID 9413749
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 71905055
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-cyclopropylquinoline-4-carboxylate
CID 8565545
2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylquinoline-4-carboxamide
CID 31363966
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860445
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate
CID 8565614
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8668089
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate (CID 40764106) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate is O=C(COC(=O)c1cc(C2CC2)nc2ccccc12)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate?
The InChIKey is SRMGSRVZMSHCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5/c24-19(14-7-8-20-21(9-14)28-12-27-20)11-26-22(25)16-10-18(13-5-6-13)23-17-4-2-1-3-15(16)17/h1-4,7-10,13H,5-6,11-12H2.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate is sourced from PubChem (CID 40764106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).