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

C29H23ClN2O4 — CID 3546252

IUPAC[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c(C)n1Cc1ccco1
InChIInChI=1S/C29H23ClN2O4/c1-18-14-24(19(2)32(18)16-22-6-5-13-35-22)28(33)17-36-29(34)25-15-27(20-9-11-21(30)12-10-20)31-26-8-4-3-7-23(25)26/h3-15H,16-17H2,1-2H3
InChIKeySIXAEKZAUVPUOY-UHFFFAOYSA-N
MW498.97 g/mol
LogP6.65
Rot. Bonds7

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

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate (PubChem CID 3546252) has the molecular formula C29H23ClN2O4 and a molecular weight of 498.97 g/mol. Its IUPAC name is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
PubChem CID3546252
Molecular FormulaC29H23ClN2O4
Molecular Weight498.97 g/mol
Exact Mass498.13
IUPAC Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c(C)n1Cc1ccco1
InChIInChI=1S/C29H23ClN2O4/c1-18-14-24(19(2)32(18)16-22-6-5-13-35-22)28(33)17-36-29(34)25-15-27(20-9-11-21(30)12-10-20)31-26-8-4-3-7-23(25)26/h3-15H,16-17H2,1-2H3
InChIKeySIXAEKZAUVPUOY-UHFFFAOYSA-N
XLogP6.65
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.97
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 3652463
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chlorobenzoate
CID 2653715
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 4038795
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 7825263
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 7825266
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631098
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 4985586
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylbenzoate
CID 2659530
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8657041
[2-[4-(furan-2-carbonyloxy)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 3404865
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethoxybenzoate
CID 8606513
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 4682794

Frequently Asked Questions

What is the IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate?
The IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate (CID 3546252) is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate is Cc1cc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c(C)n1Cc1ccco1.
What is the InChIKey of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate?
The InChIKey is SIXAEKZAUVPUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O4/c1-18-14-24(19(2)32(18)16-22-6-5-13-35-22)28(33)17-36-29(34)25-15-27(20-9-11-21(30)12-10-20)31-26-8-4-3-7-23(25)26/h3-15H,16-17H2,1-2H3.
What are the key properties of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate?
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate has a molecular weight of 498.97 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 3546252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).