2,2-dimethyl-4-(2,3,4-trifluorophenyl)chromene-6-carboxylic acid

C18H13F3O3 — CID 58407323

IUPAC2,2-dimethyl-4-(2,3,4-trifluorophenyl)chromene-6-carboxylic acid
SMILESCC1(C)C=C(c2ccc(F)c(F)c2F)c2cc(C(=O)O)ccc2O1
InChIInChI=1S/C18H13F3O3/c1-18(2)8-12(10-4-5-13(19)16(21)15(10)20)11-7-9(17(22)23)3-6-14(11)24-18/h3-8H,1-2H3,(H,22,23)
InChIKeyWZFNYECGCFTWPZ-UHFFFAOYSA-N
MW334.29 g/mol
LogP4.40
Rot. Bonds2

About 2,2-dimethyl-4-(2,3,4-trifluorophenyl)chromene-6-carboxylic acid

2,2-dimethyl-4-(2,3,4-trifluorophenyl)chromene-6-carboxylic acid (PubChem CID 58407323) has the molecular formula C18H13F3O3 and a molecular weight of 334.29 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2,3,4-trifluorophenyl)chromene-6-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(2,3,4-trifluorophenyl)chromene-6-carboxylic acid
PubChem CID58407323
Molecular FormulaC18H13F3O3
Molecular Weight334.29 g/mol
Exact Mass334.08
IUPAC Name2,2-dimethyl-4-(2,3,4-trifluorophenyl)chromene-6-carboxylic acid
SMILESCC1(C)C=C(c2ccc(F)c(F)c2F)c2cc(C(=O)O)ccc2O1
InChIInChI=1S/C18H13F3O3/c1-18(2)8-12(10-4-5-13(19)16(21)15(10)20)11-7-9(17(22)23)3-6-14(11)24-18/h3-8H,1-2H3,(H,22,23)
InChIKeyWZFNYECGCFTWPZ-UHFFFAOYSA-N
XLogP4.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-hydroxyphenyl)-2,2-dimethylchromene-6-carboxylic acid
CID 58406905
methyl 2,2-dimethyl-4-(2,4,5-trifluorophenyl)chromene-6-carboxylate
CID 58406737
methyl 4-(2,6-difluorophenyl)-2,2-dimethylchromene-6-carboxylate
CID 58406516
2,2-dimethyl-3-oxo-1-benzofuran-5-carboxylic acid
CID 14470651
ethyl 2,2-dimethyl-4-(2-oxo-1H-pyridin-3-yl)chromene-6-carboxylate
CID 14857376
N-(diaminomethylidene)-2,2-dimethyl-4-phenylchromene-6-carboxamide
CID 58406678
(2R)-2-methyl-4-(2,4,6-trifluorophenyl)-2H-chromene-6-carboxylic acid
CID 58407207
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
4-(3,4-difluorophenyl)-2-methyl-2H-chromene-6-carboxylic acid
CID 58406680
N-(diaminomethylidene)-4-(2-methoxyphenyl)-2,2-dimethylchromene-6-carboxamide
CID 58406629
N-[3-(6-benzoyl-2,2-dimethylchromen-4-yl)phenyl]acetamide
CID 10572896
2,2-dimethyl-5-oxo-3H-1,4-benzodioxepine-7-carboxylic acid
CID 156689031

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2,3,4-trifluorophenyl)chromene-6-carboxylic acid?
The IUPAC name of 2,2-dimethyl-4-(2,3,4-trifluorophenyl)chromene-6-carboxylic acid (CID 58407323) is 2,2-dimethyl-4-(2,3,4-trifluorophenyl)chromene-6-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-4-(2,3,4-trifluorophenyl)chromene-6-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-4-(2,3,4-trifluorophenyl)chromene-6-carboxylic acid is CC1(C)C=C(c2ccc(F)c(F)c2F)c2cc(C(=O)O)ccc2O1.
What is the InChIKey of 2,2-dimethyl-4-(2,3,4-trifluorophenyl)chromene-6-carboxylic acid?
The InChIKey is WZFNYECGCFTWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O3/c1-18(2)8-12(10-4-5-13(19)16(21)15(10)20)11-7-9(17(22)23)3-6-14(11)24-18/h3-8H,1-2H3,(H,22,23).
What are the key properties of 2,2-dimethyl-4-(2,3,4-trifluorophenyl)chromene-6-carboxylic acid?
2,2-dimethyl-4-(2,3,4-trifluorophenyl)chromene-6-carboxylic acid has a molecular weight of 334.29 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2,3,4-trifluorophenyl)chromene-6-carboxylic acid is sourced from PubChem (CID 58407323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).