[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate

C25H22ClF2NO4 — CID 3450679

IUPAC[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate
SMILESCc1cc(C(=O)C(C)OC(=O)C=Cc2ccc(Cl)cc2)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C25H22ClF2NO4/c1-15-14-22(16(2)29(15)20-9-11-21(12-10-20)33-25(27)28)24(31)17(3)32-23(30)13-6-18-4-7-19(26)8-5-18/h4-14,17,25H,1-3H3
InChIKeyBGHTVQBNIOKFKA-UHFFFAOYSA-N
MW473.90 g/mol
LogP6.18
Rot. Bonds8

About [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate

[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate (PubChem CID 3450679) has the molecular formula C25H22ClF2NO4 and a molecular weight of 473.90 g/mol. Its IUPAC name is [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate
PubChem CID3450679
Molecular FormulaC25H22ClF2NO4
Molecular Weight473.90 g/mol
Exact Mass473.12
IUPAC Name[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate
SMILESCc1cc(C(=O)C(C)OC(=O)C=Cc2ccc(Cl)cc2)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C25H22ClF2NO4/c1-15-14-22(16(2)29(15)20-9-11-21(12-10-20)33-25(27)28)24(31)17(3)32-23(30)13-6-18-4-7-19(26)8-5-18/h4-14,17,25H,1-3H3
InChIKeyBGHTVQBNIOKFKA-UHFFFAOYSA-N
XLogP6.18
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.90
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate 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-(4-chloro-3-methylphenoxy)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 3342104
[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 3884640
[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7275169
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 2477829
[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
[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 46790121
[(2R)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 2535636
[(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
2-[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 7433451
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996781

Frequently Asked Questions

What is the IUPAC name of [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate (CID 3450679) is [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate is Cc1cc(C(=O)C(C)OC(=O)C=Cc2ccc(Cl)cc2)c(C)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is BGHTVQBNIOKFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2NO4/c1-15-14-22(16(2)29(15)20-9-11-21(12-10-20)33-25(27)28)24(31)17(3)32-23(30)13-6-18-4-7-19(26)8-5-18/h4-14,17,25H,1-3H3.
What are the key properties of [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate?
[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 473.90 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 3450679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).