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

C26H26ClNO4 — CID 5162740

IUPAC2-[4-(4-chlorobenzoyl)phenoxy]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)COc2ccc(C(=O)c3ccc(Cl)cc3)cc2)c(C)n1CC1CCCO1
InChIInChI=1S/C26H26ClNO4/c1-17-14-24(18(2)28(17)15-23-4-3-13-31-23)25(29)16-32-22-11-7-20(8-12-22)26(30)19-5-9-21(27)10-6-19/h5-12,14,23H,3-4,13,15-16H2,1-2H3
InChIKeyOXKOBVUJXKKENV-UHFFFAOYSA-N
MW451.95 g/mol
LogP5.43
Rot. Bonds8

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

2-[4-(4-chlorobenzoyl)phenoxy]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone (PubChem CID 5162740) has the molecular formula C26H26ClNO4 and a molecular weight of 451.95 g/mol. Its IUPAC name is 2-[4-(4-chlorobenzoyl)phenoxy]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[4-(4-chlorobenzoyl)phenoxy]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
PubChem CID5162740
Molecular FormulaC26H26ClNO4
Molecular Weight451.95 g/mol
Exact Mass451.16
IUPAC Name2-[4-(4-chlorobenzoyl)phenoxy]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)COc2ccc(C(=O)c3ccc(Cl)cc3)cc2)c(C)n1CC1CCCO1
InChIInChI=1S/C26H26ClNO4/c1-17-14-24(18(2)28(17)15-23-4-3-13-31-23)25(29)16-32-22-11-7-20(8-12-22)26(30)19-5-9-21(27)10-6-19/h5-12,14,23H,3-4,13,15-16H2,1-2H3
InChIKeyOXKOBVUJXKKENV-UHFFFAOYSA-N
XLogP5.43
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 3965330
5-chloro-2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 17477073
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803740
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-methoxybenzoate
CID 2510295
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7769902
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2659998
2-(2-chloro-4-phenylphenoxy)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 7652892
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7291089
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-bromobenzoate
CID 2454520
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 3654647
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2593762
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2653769

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone (CID 5162740) is 2-[4-(4-chlorobenzoyl)phenoxy]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[4-(4-chlorobenzoyl)phenoxy]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[4-(4-chlorobenzoyl)phenoxy]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)COc2ccc(C(=O)c3ccc(Cl)cc3)cc2)c(C)n1CC1CCCO1.
What is the InChIKey of 2-[4-(4-chlorobenzoyl)phenoxy]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone?
The InChIKey is OXKOBVUJXKKENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO4/c1-17-14-24(18(2)28(17)15-23-4-3-13-31-23)25(29)16-32-22-11-7-20(8-12-22)26(30)19-5-9-21(27)10-6-19/h5-12,14,23H,3-4,13,15-16H2,1-2H3.
What are the key properties of 2-[4-(4-chlorobenzoyl)phenoxy]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone?
2-[4-(4-chlorobenzoyl)phenoxy]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone has a molecular weight of 451.95 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobenzoyl)phenoxy]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 5162740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).