7-hexoxy-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C18H21F3O4 — CID 174486787

IUPAC7-hexoxy-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCCCCCOc1ccc2c(c1C)OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C18H21F3O4/c1-3-4-5-6-9-24-14-8-7-12-10-13(17(22)23)16(18(19,20)21)25-15(12)11(14)2/h7-8,10,16H,3-6,9H2,1-2H3,(H,22,23)
InChIKeyGVJZJZSALBYTPC-UHFFFAOYSA-N
MW358.36 g/mol
LogP4.75
Rot. Bonds7

About 7-hexoxy-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

7-hexoxy-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 174486787) has the molecular formula C18H21F3O4 and a molecular weight of 358.36 g/mol. Its IUPAC name is 7-hexoxy-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name7-hexoxy-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID174486787
Molecular FormulaC18H21F3O4
Molecular Weight358.36 g/mol
Exact Mass358.14
IUPAC Name7-hexoxy-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCCCCCOc1ccc2c(c1C)OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C18H21F3O4/c1-3-4-5-6-9-24-14-8-7-12-10-13(17(22)23)16(18(19,20)21)25-15(12)11(14)2/h7-8,10,16H,3-6,9H2,1-2H3,(H,22,23)
InChIKeyGVJZJZSALBYTPC-UHFFFAOYSA-N
XLogP4.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-8-propoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11404950
2-ethoxyphenol;8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 159544481
5-bromo-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934559
5,6,7-trichloro-8-propoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934934
3,4-di(tridecoxy)benzoic acid
CID 66940296
7-(2-ethoxy-4-formylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 87889434
3-hexoxy-2-methylbenzoic acid
CID 82826739
8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 118222220
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
6-ethyl-7-[(4-methylphenyl)methoxy]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934511
(2R)-6-chloro-7-(2-methylhexan-2-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11188066
(2R)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11533484

Frequently Asked Questions

What is the IUPAC name of 7-hexoxy-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 7-hexoxy-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 174486787) is 7-hexoxy-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 7-hexoxy-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 7-hexoxy-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCCCCCOc1ccc2c(c1C)OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 7-hexoxy-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is GVJZJZSALBYTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3O4/c1-3-4-5-6-9-24-14-8-7-12-10-13(17(22)23)16(18(19,20)21)25-15(12)11(14)2/h7-8,10,16H,3-6,9H2,1-2H3,(H,22,23).
What are the key properties of 7-hexoxy-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
7-hexoxy-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 358.36 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexoxy-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 174486787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).