methyl 2,2-dimethyl-4-(2,4,5-trifluorophenyl)chromene-6-carboxylate

C19H15F3O3 — CID 58406737

IUPACmethyl 2,2-dimethyl-4-(2,4,5-trifluorophenyl)chromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(c1cc(F)c(F)cc1F)=CC(C)(C)O2
InChIInChI=1S/C19H15F3O3/c1-19(2)9-13(11-7-15(21)16(22)8-14(11)20)12-6-10(18(23)24-3)4-5-17(12)25-19/h4-9H,1-3H3
InChIKeyXIQOHPKGDTWEJI-UHFFFAOYSA-N
MW348.32 g/mol
LogP4.49
Rot. Bonds2

About methyl 2,2-dimethyl-4-(2,4,5-trifluorophenyl)chromene-6-carboxylate

methyl 2,2-dimethyl-4-(2,4,5-trifluorophenyl)chromene-6-carboxylate (PubChem CID 58406737) has the molecular formula C19H15F3O3 and a molecular weight of 348.32 g/mol. Its IUPAC name is methyl 2,2-dimethyl-4-(2,4,5-trifluorophenyl)chromene-6-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-4-(2,4,5-trifluorophenyl)chromene-6-carboxylate
PubChem CID58406737
Molecular FormulaC19H15F3O3
Molecular Weight348.32 g/mol
Exact Mass348.10
IUPAC Namemethyl 2,2-dimethyl-4-(2,4,5-trifluorophenyl)chromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(c1cc(F)c(F)cc1F)=CC(C)(C)O2
InChIInChI=1S/C19H15F3O3/c1-19(2)9-13(11-7-15(21)16(22)8-14(11)20)12-6-10(18(23)24-3)4-5-17(12)25-19/h4-9H,1-3H3
InChIKeyXIQOHPKGDTWEJI-UHFFFAOYSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl 2,2-dimethyl-4-(2,4,5-trifluorophenyl)chromene-6-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

methyl 4-(2,6-difluorophenyl)-2,2-dimethylchromene-6-carboxylate
CID 58406516
2,2-dimethyl-4-(2,3,4-trifluorophenyl)chromene-6-carboxylic acid
CID 58407323
4-(2-hydroxyphenyl)-2,2-dimethylchromene-6-carboxylic acid
CID 58406905
lithium;4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoic acid;methyl 4-[5-[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]-1H-pyrrol-2-yl]benzoate;hydroxide
CID 167593581
N-(diaminomethylidene)-4-(2-methoxyphenyl)-2,2-dimethylchromene-6-carboxamide
CID 58406629
methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749
methyl 4-hydroxyimino-2,2-dimethyl-3H-chromene-6-carboxylate
CID 142688065
methyl 3-fluoro-4-(3,4,5-trifluorophenyl)benzoate
CID 151858765
methyl 4-(3,5-difluorophenyl)-2H-chromene-6-carboxylate
CID 58406748
methyl 4-(2-fluoro-6-methylphenyl)-2-methyl-2H-chromene-6-carboxylate
CID 58406932
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
methyl 4-oxospiro[3H-chromene-2,1'-cyclopentane]-6-carboxylate
CID 58407044

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-4-(2,4,5-trifluorophenyl)chromene-6-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-4-(2,4,5-trifluorophenyl)chromene-6-carboxylate (CID 58406737) is methyl 2,2-dimethyl-4-(2,4,5-trifluorophenyl)chromene-6-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-4-(2,4,5-trifluorophenyl)chromene-6-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-4-(2,4,5-trifluorophenyl)chromene-6-carboxylate is COC(=O)c1ccc2c(c1)C(c1cc(F)c(F)cc1F)=CC(C)(C)O2.
What is the InChIKey of methyl 2,2-dimethyl-4-(2,4,5-trifluorophenyl)chromene-6-carboxylate?
The InChIKey is XIQOHPKGDTWEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O3/c1-19(2)9-13(11-7-15(21)16(22)8-14(11)20)12-6-10(18(23)24-3)4-5-17(12)25-19/h4-9H,1-3H3.
What are the key properties of methyl 2,2-dimethyl-4-(2,4,5-trifluorophenyl)chromene-6-carboxylate?
methyl 2,2-dimethyl-4-(2,4,5-trifluorophenyl)chromene-6-carboxylate has a molecular weight of 348.32 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-4-(2,4,5-trifluorophenyl)chromene-6-carboxylate is sourced from PubChem (CID 58406737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).