[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate

C27H26ClNO5 — CID 3965330

IUPAC[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)c(C)n1CC1CCCO1
InChIInChI=1S/C27H26ClNO5/c1-17-14-24(18(2)29(17)15-21-6-5-13-33-21)25(30)16-34-27(32)23-8-4-3-7-22(23)26(31)19-9-11-20(28)12-10-19/h3-4,7-12,14,21H,5-6,13,15-16H2,1-2H3
InChIKeyKVZMVAPFSSKCRF-UHFFFAOYSA-N
MW479.96 g/mol
LogP5.21
Rot. Bonds8

About [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate (PubChem CID 3965330) has the molecular formula C27H26ClNO5 and a molecular weight of 479.96 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
PubChem CID3965330
Molecular FormulaC27H26ClNO5
Molecular Weight479.96 g/mol
Exact Mass479.15
IUPAC Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)c(C)n1CC1CCCO1
InChIInChI=1S/C27H26ClNO5/c1-17-14-24(18(2)29(17)15-21-6-5-13-33-21)25(30)16-34-27(32)23-8-4-3-7-22(23)26(31)19-9-11-20(28)12-10-19/h3-4,7-12,14,21H,5-6,13,15-16H2,1-2H3
InChIKeyKVZMVAPFSSKCRF-UHFFFAOYSA-N
XLogP5.21
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.96
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 2659525
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 2653723
2-[4-(4-chlorobenzoyl)phenoxy]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
CID 5162740
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2659998
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2653769
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-bromobenzoate
CID 2454520
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 2083733
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2659415
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-methoxybenzoate
CID 2510295
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 2653712
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2647205
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2413732

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate (CID 3965330) is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate is Cc1cc(C(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)c(C)n1CC1CCCO1.
What is the InChIKey of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate?
The InChIKey is KVZMVAPFSSKCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO5/c1-17-14-24(18(2)29(17)15-21-6-5-13-33-21)25(30)16-34-27(32)23-8-4-3-7-22(23)26(31)19-9-11-20(28)12-10-19/h3-4,7-12,14,21H,5-6,13,15-16H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate?
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate has a molecular weight of 479.96 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate is sourced from PubChem (CID 3965330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).