methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-(dichloromethylidene)-5-oxopyrrole-3-carboxylate

C14H7Cl3F3NO3 — CID 88740632

IUPACmethyl 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-(dichloromethylidene)-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=CC(=O)N(c2ccc(C(F)(F)F)cc2Cl)C1=C(Cl)Cl
InChIInChI=1S/C14H7Cl3F3NO3/c1-24-13(23)7-5-10(22)21(11(7)12(16)17)9-3-2-6(4-8(9)15)14(18,19)20/h2-5H,1H3
InChIKeyUXGZWQJTWCHPBN-UHFFFAOYSA-N
MW400.57 g/mol
LogP4.45
Rot. Bonds2

About methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-(dichloromethylidene)-5-oxopyrrole-3-carboxylate

methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-(dichloromethylidene)-5-oxopyrrole-3-carboxylate (PubChem CID 88740632) has the molecular formula C14H7Cl3F3NO3 and a molecular weight of 400.57 g/mol. Its IUPAC name is methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-(dichloromethylidene)-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-(dichloromethylidene)-5-oxopyrrole-3-carboxylate
PubChem CID88740632
Molecular FormulaC14H7Cl3F3NO3
Molecular Weight400.57 g/mol
Exact Mass398.94
IUPAC Namemethyl 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-(dichloromethylidene)-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=CC(=O)N(c2ccc(C(F)(F)F)cc2Cl)C1=C(Cl)Cl
InChIInChI=1S/C14H7Cl3F3NO3/c1-24-13(23)7-5-10(22)21(11(7)12(16)17)9-3-2-6(4-8(9)15)14(18,19)20/h2-5H,1H3
InChIKeyUXGZWQJTWCHPBN-UHFFFAOYSA-N
XLogP4.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 54787072
methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511777
1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxylic acid
CID 82362513
2-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxy-3H-isoindol-1-one;methyl 3-methoxy-2-methylbenzoate
CID 158769874
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
methyl (E)-3-[2-chloro-5-(trifluoromethyl)anilino]prop-2-enoate
CID 103231322
methyl (1R,3aS,6aR)-5-(2,4-dichlorophenyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 126195264
methyl 6-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxypyridine-2-carboxylate
CID 142574536
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxybenzamide
CID 871827
methyl 3-chloro-2-[3-fluoro-2-oxo-6-(trifluoromethyl)-1H-indol-3-yl]benzoate
CID 175883383
methyl 2-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]amino]acetate
CID 13281514
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17104896

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-(dichloromethylidene)-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-(dichloromethylidene)-5-oxopyrrole-3-carboxylate (CID 88740632) is methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-(dichloromethylidene)-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-(dichloromethylidene)-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-(dichloromethylidene)-5-oxopyrrole-3-carboxylate is COC(=O)C1=CC(=O)N(c2ccc(C(F)(F)F)cc2Cl)C1=C(Cl)Cl.
What is the InChIKey of methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-(dichloromethylidene)-5-oxopyrrole-3-carboxylate?
The InChIKey is UXGZWQJTWCHPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl3F3NO3/c1-24-13(23)7-5-10(22)21(11(7)12(16)17)9-3-2-6(4-8(9)15)14(18,19)20/h2-5H,1H3.
What are the key properties of methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-(dichloromethylidene)-5-oxopyrrole-3-carboxylate?
methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-(dichloromethylidene)-5-oxopyrrole-3-carboxylate has a molecular weight of 400.57 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-chloro-4-(trifluoromethyl)phenyl]-2-(dichloromethylidene)-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 88740632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).