methyl 2-(3,5-dichloro-4-fluorophenyl)-6-methylidene-2-(trifluoromethyl)-3H-pyran-4-carboxylate

C15H10Cl2F4O3 — CID 170555242

IUPACmethyl 2-(3,5-dichloro-4-fluorophenyl)-6-methylidene-2-(trifluoromethyl)-3H-pyran-4-carboxylate
SMILESC=C1C=C(C(=O)OC)CC(c2cc(Cl)c(F)c(Cl)c2)(C(F)(F)F)O1
InChIInChI=1S/C15H10Cl2F4O3/c1-7-3-8(13(22)23-2)6-14(24-7,15(19,20)21)9-4-10(16)12(18)11(17)5-9/h3-5H,1,6H2,2H3
InChIKeyGWGHMEJCTDBIGY-UHFFFAOYSA-N
MW385.14 g/mol
LogP4.92
Rot. Bonds2

About methyl 2-(3,5-dichloro-4-fluorophenyl)-6-methylidene-2-(trifluoromethyl)-3H-pyran-4-carboxylate

methyl 2-(3,5-dichloro-4-fluorophenyl)-6-methylidene-2-(trifluoromethyl)-3H-pyran-4-carboxylate (PubChem CID 170555242) has the molecular formula C15H10Cl2F4O3 and a molecular weight of 385.14 g/mol. Its IUPAC name is methyl 2-(3,5-dichloro-4-fluorophenyl)-6-methylidene-2-(trifluoromethyl)-3H-pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,5-dichloro-4-fluorophenyl)-6-methylidene-2-(trifluoromethyl)-3H-pyran-4-carboxylate
PubChem CID170555242
Molecular FormulaC15H10Cl2F4O3
Molecular Weight385.14 g/mol
Exact Mass383.99
IUPAC Namemethyl 2-(3,5-dichloro-4-fluorophenyl)-6-methylidene-2-(trifluoromethyl)-3H-pyran-4-carboxylate
SMILESC=C1C=C(C(=O)OC)CC(c2cc(Cl)c(F)c(Cl)c2)(C(F)(F)F)O1
InChIInChI=1S/C15H10Cl2F4O3/c1-7-3-8(13(22)23-2)6-14(24-7,15(19,20)21)9-4-10(16)12(18)11(17)5-9/h3-5H,1,6H2,2H3
InChIKeyGWGHMEJCTDBIGY-UHFFFAOYSA-N
XLogP4.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.14
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydrofuro[3,2-c]pyridine-7-carboxylate
CID 166155907
5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazolidine
CID 123673594
5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-amine
CID 164873478
5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 141313211
methyl 3-chloro-2,5-difluorobenzoate
CID 79018120
3-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 154015198
methyl 5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylpyridine-2-carboxylate
CID 178083470
tert-butyl N-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-N-ethenylcarbamate
CID 126721259
N'-[2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4,4,4-trifluorobutanehydrazide
CID 86582954
[7-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-4-yl]methanol
CID 121438020
N-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]methyl]propanamide
CID 156870017
S-methoxy (2E,4E)-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5-phenylpenta-2,4-dienethioate
CID 146491853

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dichloro-4-fluorophenyl)-6-methylidene-2-(trifluoromethyl)-3H-pyran-4-carboxylate?
The IUPAC name of methyl 2-(3,5-dichloro-4-fluorophenyl)-6-methylidene-2-(trifluoromethyl)-3H-pyran-4-carboxylate (CID 170555242) is methyl 2-(3,5-dichloro-4-fluorophenyl)-6-methylidene-2-(trifluoromethyl)-3H-pyran-4-carboxylate.
What is the SMILES notation for methyl 2-(3,5-dichloro-4-fluorophenyl)-6-methylidene-2-(trifluoromethyl)-3H-pyran-4-carboxylate?
The canonical SMILES for methyl 2-(3,5-dichloro-4-fluorophenyl)-6-methylidene-2-(trifluoromethyl)-3H-pyran-4-carboxylate is C=C1C=C(C(=O)OC)CC(c2cc(Cl)c(F)c(Cl)c2)(C(F)(F)F)O1.
What is the InChIKey of methyl 2-(3,5-dichloro-4-fluorophenyl)-6-methylidene-2-(trifluoromethyl)-3H-pyran-4-carboxylate?
The InChIKey is GWGHMEJCTDBIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F4O3/c1-7-3-8(13(22)23-2)6-14(24-7,15(19,20)21)9-4-10(16)12(18)11(17)5-9/h3-5H,1,6H2,2H3.
What are the key properties of methyl 2-(3,5-dichloro-4-fluorophenyl)-6-methylidene-2-(trifluoromethyl)-3H-pyran-4-carboxylate?
methyl 2-(3,5-dichloro-4-fluorophenyl)-6-methylidene-2-(trifluoromethyl)-3H-pyran-4-carboxylate has a molecular weight of 385.14 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dichloro-4-fluorophenyl)-6-methylidene-2-(trifluoromethyl)-3H-pyran-4-carboxylate is sourced from PubChem (CID 170555242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).