2-(4-chloro-3-methylphenoxy)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one

C23H22ClF2NO3 — CID 3342104

IUPAC2-(4-chloro-3-methylphenoxy)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one
SMILESCc1cc(OC(C)C(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)ccc1Cl
InChIInChI=1S/C23H22ClF2NO3/c1-13-11-19(9-10-21(13)24)29-16(4)22(28)20-12-14(2)27(15(20)3)17-5-7-18(8-6-17)30-23(25)26/h5-12,16,23H,1-4H3
InChIKeyDEXIOHABHHAAHM-UHFFFAOYSA-N
MW433.88 g/mol
LogP6.31
Rot. Bonds7

About 2-(4-chloro-3-methylphenoxy)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one

2-(4-chloro-3-methylphenoxy)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one (PubChem CID 3342104) has the molecular formula C23H22ClF2NO3 and a molecular weight of 433.88 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one
PubChem CID3342104
Molecular FormulaC23H22ClF2NO3
Molecular Weight433.88 g/mol
Exact Mass433.13
IUPAC Name2-(4-chloro-3-methylphenoxy)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one
SMILESCc1cc(OC(C)C(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)ccc1Cl
InChIInChI=1S/C23H22ClF2NO3/c1-13-11-19(9-10-21(13)24)29-16(4)22(28)20-12-14(2)27(15(20)3)17-5-7-18(8-6-17)30-23(25)26/h5-12,16,23H,1-4H3
InChIKeyDEXIOHABHHAAHM-UHFFFAOYSA-N
XLogP6.31
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.88
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 7433451
[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 3450679
[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 3884640
[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
CID 3562232
[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-bromobenzoate
CID 4541453
[(2R)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 2535636
[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 46790121
[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] (2S)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate
CID 51957613
[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 2394381
(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7894553
[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701279
(2R)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 26570060

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one (CID 3342104) is 2-(4-chloro-3-methylphenoxy)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one is Cc1cc(OC(C)C(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one?
The InChIKey is DEXIOHABHHAAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2NO3/c1-13-11-19(9-10-21(13)24)29-16(4)22(28)20-12-14(2)27(15(20)3)17-5-7-18(8-6-17)30-23(25)26/h5-12,16,23H,1-4H3.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one?
2-(4-chloro-3-methylphenoxy)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one has a molecular weight of 433.88 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one is sourced from PubChem (CID 3342104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).