[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate

C32H25ClN2O5 — CID 2103069

IUPAC[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C32H25ClN2O5/c1-19-13-24(20(2)35(19)16-21-11-12-30-31(14-21)40-18-39-30)29(36)17-38-32(37)25-15-28(23-8-3-5-9-26(23)33)34-27-10-6-4-7-22(25)27/h3-15H,16-18H2,1-2H3
InChIKeyFWMMPILMMMORSH-UHFFFAOYSA-N
MW553.01 g/mol
LogP6.79
Rot. Bonds7

About [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate

[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate (PubChem CID 2103069) has the molecular formula C32H25ClN2O5 and a molecular weight of 553.01 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
PubChem CID2103069
Molecular FormulaC32H25ClN2O5
Molecular Weight553.01 g/mol
Exact Mass552.15
IUPAC Name[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C32H25ClN2O5/c1-19-13-24(20(2)35(19)16-21-11-12-30-31(14-21)40-18-39-30)29(36)17-38-32(37)25-15-28(23-8-3-5-9-26(23)33)34-27-10-6-4-7-22(25)27/h3-15H,16-18H2,1-2H3
InChIKeyFWMMPILMMMORSH-UHFFFAOYSA-N
XLogP6.79
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.01
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 4648605
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2482459
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 166197271
[2-(2-chlorophenyl)-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 126191212
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-fluorothiophene-2-carboxylate
CID 166384866
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone
CID 4568565
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41259998
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41259999
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 2545576
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2412322
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4782916
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 3546252

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate?
The IUPAC name of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate (CID 2103069) is [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate is Cc1cc(C(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate?
The InChIKey is FWMMPILMMMORSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN2O5/c1-19-13-24(20(2)35(19)16-21-11-12-30-31(14-21)40-18-39-30)29(36)17-38-32(37)25-15-28(23-8-3-5-9-26(23)33)34-27-10-6-4-7-22(25)27/h3-15H,16-18H2,1-2H3.
What are the key properties of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate?
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate has a molecular weight of 553.01 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 2103069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).