2-(2-chloro-4-phenylphenoxy)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone

C25H26ClNO3 — CID 7652892

IUPAC2-(2-chloro-4-phenylphenoxy)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)COc2ccc(-c3ccccc3)cc2Cl)c(C)n1C[C@H]1CCCO1
InChIInChI=1S/C25H26ClNO3/c1-17-13-22(18(2)27(17)15-21-9-6-12-29-21)24(28)16-30-25-11-10-20(14-23(25)26)19-7-4-3-5-8-19/h3-5,7-8,10-11,13-14,21H,6,9,12,15-16H2,1-2H3/t21-/m1/s1
InChIKeyNARFQCCKEHVKMP-OAQYLSRUSA-N
MW423.94 g/mol
LogP5.87
Rot. Bonds7

About 2-(2-chloro-4-phenylphenoxy)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone

2-(2-chloro-4-phenylphenoxy)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone (PubChem CID 7652892) has the molecular formula C25H26ClNO3 and a molecular weight of 423.94 g/mol. Its IUPAC name is 2-(2-chloro-4-phenylphenoxy)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-phenylphenoxy)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
PubChem CID7652892
Molecular FormulaC25H26ClNO3
Molecular Weight423.94 g/mol
Exact Mass423.16
IUPAC Name2-(2-chloro-4-phenylphenoxy)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)COc2ccc(-c3ccccc3)cc2Cl)c(C)n1C[C@H]1CCCO1
InChIInChI=1S/C25H26ClNO3/c1-17-13-22(18(2)27(17)15-21-9-6-12-29-21)24(28)16-30-25-11-10-20(14-23(25)26)19-7-4-3-5-8-19/h3-5,7-8,10-11,13-14,21H,6,9,12,15-16H2,1-2H3/t21-/m1/s1
InChIKeyNARFQCCKEHVKMP-OAQYLSRUSA-N
XLogP5.87
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.94
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2593762
5-chloro-2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 17477073
2-(5-chloroquinolin-8-yl)oxy-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 8716293
2-(2-bromo-4-fluorophenoxy)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 34650775
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] 2,2-diphenylacetate
CID 2092425
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(3-methylquinoxalin-2-yl)oxyethanone
CID 4781859
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 7831440
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 2653723
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(3-phenylpyridin-1-ium-1-yl)ethanone
CID 8876308
[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-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 3654647

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-phenylphenoxy)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone?
The IUPAC name of 2-(2-chloro-4-phenylphenoxy)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone (CID 7652892) is 2-(2-chloro-4-phenylphenoxy)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-4-phenylphenoxy)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 2-(2-chloro-4-phenylphenoxy)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone is Cc1cc(C(=O)COc2ccc(-c3ccccc3)cc2Cl)c(C)n1C[C@H]1CCCO1.
What is the InChIKey of 2-(2-chloro-4-phenylphenoxy)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone?
The InChIKey is NARFQCCKEHVKMP-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H26ClNO3/c1-17-13-22(18(2)27(17)15-21-9-6-12-29-21)24(28)16-30-25-11-10-20(14-23(25)26)19-7-4-3-5-8-19/h3-5,7-8,10-11,13-14,21H,6,9,12,15-16H2,1-2H3/t21-/m1/s1.
What are the key properties of 2-(2-chloro-4-phenylphenoxy)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone?
2-(2-chloro-4-phenylphenoxy)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone has a molecular weight of 423.94 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-phenylphenoxy)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 7652892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).