methyl 2-methyl-5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]furan-3-carboxylate

C17H10Cl3F3O4 — CID 125498132

IUPACmethyl 2-methyl-5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(C(=O)/C=C(\c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)oc1C
InChIInChI=1S/C17H10Cl3F3O4/c1-7-9(16(25)26-2)5-14(27-7)13(24)6-10(17(21,22)23)8-3-11(18)15(20)12(19)4-8/h3-6H,1-2H3/b10-6+
InChIKeyJTMCHCGMAMXDDV-UXBLZVDNSA-N
MW441.62 g/mol
LogP6.16
Rot. Bonds4

About methyl 2-methyl-5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]furan-3-carboxylate

methyl 2-methyl-5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]furan-3-carboxylate (PubChem CID 125498132) has the molecular formula C17H10Cl3F3O4 and a molecular weight of 441.62 g/mol. Its IUPAC name is methyl 2-methyl-5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]furan-3-carboxylate
PubChem CID125498132
Molecular FormulaC17H10Cl3F3O4
Molecular Weight441.62 g/mol
Exact Mass439.96
IUPAC Namemethyl 2-methyl-5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(C(=O)/C=C(\c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)oc1C
InChIInChI=1S/C17H10Cl3F3O4/c1-7-9(16(25)26-2)5-14(27-7)13(24)6-10(17(21,22)23)8-3-11(18)15(20)12(19)4-8/h3-6H,1-2H3/b10-6+
InChIKeyJTMCHCGMAMXDDV-UXBLZVDNSA-N
XLogP6.16
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-methyl-5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]furan-3-carboxylate 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

4-methoxycarbonyl-5-methylfuran-2-carboxylic acid
CID 55212082
4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoic acid
CID 141356807
methyl 4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enyl]-2-methoxybenzoate
CID 123619505
methyl 3-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
CID 71042696
methyl 3,4-dichloro-5-(trifluoromethyl)benzoate
CID 167314119
4,4,4-trifluoro-1-(1H-indol-5-yl)-3-(3,4,5-trichlorophenyl)but-2-en-1-one
CID 123695696
dimethyl 5-(trifluoromethyl)furan-2,4-dicarboxylate
CID 133062247
methyl 5-[[(3-chloro-4-hydroxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 31710740
methyl 2,3-dichloro-5-fluorobenzoate
CID 121228327
methyl 5-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 17398738
methyl 5-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methylfuran-3-carboxylate
CID 79334939
5-[(Z)-1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-1,2,3-trichlorobenzene
CID 118344758

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]furan-3-carboxylate (CID 125498132) is methyl 2-methyl-5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]furan-3-carboxylate is COC(=O)c1cc(C(=O)/C=C(\c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)oc1C.
What is the InChIKey of methyl 2-methyl-5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]furan-3-carboxylate?
The InChIKey is JTMCHCGMAMXDDV-UXBLZVDNSA-N. The full InChI is InChI=1S/C17H10Cl3F3O4/c1-7-9(16(25)26-2)5-14(27-7)13(24)6-10(17(21,22)23)8-3-11(18)15(20)12(19)4-8/h3-6H,1-2H3/b10-6+.
What are the key properties of methyl 2-methyl-5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]furan-3-carboxylate?
methyl 2-methyl-5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]furan-3-carboxylate has a molecular weight of 441.62 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]furan-3-carboxylate is sourced from PubChem (CID 125498132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).