methyl 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate

C24H18Cl2FNO2 — CID 67032104

IUPACmethyl 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)C1N=C(c2ccccc2)C(c2cccc(Cl)c2F)C1c1cccc(Cl)c1
InChIInChI=1S/C24H18Cl2FNO2/c1-30-24(29)23-19(15-9-5-10-16(25)13-15)20(17-11-6-12-18(26)21(17)27)22(28-23)14-7-3-2-4-8-14/h2-13,19-20,23H,1H3
InChIKeyRANYYRJFKWWAOL-UHFFFAOYSA-N
MW442.32 g/mol
LogP6.04
Rot. Bonds4

About methyl 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate

methyl 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 67032104) has the molecular formula C24H18Cl2FNO2 and a molecular weight of 442.32 g/mol. Its IUPAC name is methyl 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID67032104
Molecular FormulaC24H18Cl2FNO2
Molecular Weight442.32 g/mol
Exact Mass441.07
IUPAC Namemethyl 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)C1N=C(c2ccccc2)C(c2cccc(Cl)c2F)C1c1cccc(Cl)c1
InChIInChI=1S/C24H18Cl2FNO2/c1-30-24(29)23-19(15-9-5-10-16(25)13-15)20(17-11-6-12-18(26)21(17)27)22(28-23)14-7-3-2-4-8-14/h2-13,19-20,23H,1H3
InChIKeyRANYYRJFKWWAOL-UHFFFAOYSA-N
XLogP6.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.32
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2-[(E,1S)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate
CID 162417433
ethyl (2S)-2-[(E,1S)-1,3-diphenylprop-2-enyl]-5-(3-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate
CID 162417434
ethyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate
CID 162417439
ethyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-(3-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate
CID 162417440
Tert-butyl 2-(benzhydrylideneamino)-3-(4-chlorophenyl)propanoate
CID 21940386
Ethyl 2-(benzhydrylideneamino)-3-(4-chloro-2-fluorophenyl)propanoate
CID 58222093
4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 67031962
Ethyl 2-(benzhydrylideneamino)-2-(4-chloro-2-fluorophenyl)acetate
CID 88999025
Methyl 2-[2-(5-chloro-2-methylphenyl)ethyl]-4-(2,6-dimethylphenyl)-6-(2-fluorophenyl)-2,3,4,5-tetrahydropyridine-5-carboxylate
CID 123597560
Ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-isocyanatopentanoate
CID 140867636
ethyl (2R)-5-(3-chloro-5-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 141700744
ethyl (2R)-5-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 141719069

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 67032104) is methyl 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate is COC(=O)C1N=C(c2ccccc2)C(c2cccc(Cl)c2F)C1c1cccc(Cl)c1.
What is the InChIKey of methyl 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is RANYYRJFKWWAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2FNO2/c1-30-24(29)23-19(15-9-5-10-16(25)13-15)20(17-11-6-12-18(26)21(17)27)22(28-23)14-7-3-2-4-8-14/h2-13,19-20,23H,1H3.
What are the key properties of methyl 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
methyl 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 442.32 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 67032104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).