6-chloro-8-(3-methoxyprop-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C15H10ClF3O4 — CID 11314003

IUPAC6-chloro-8-(3-methoxyprop-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCOCC#Cc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C15H10ClF3O4/c1-22-4-2-3-8-5-10(16)6-9-7-11(14(20)21)13(15(17,18)19)23-12(8)9/h5-7,13H,4H2,1H3,(H,20,21)
InChIKeyLFMAQLZZRICOBC-UHFFFAOYSA-N
MW346.69 g/mol
LogP3.13
Rot. Bonds2

About 6-chloro-8-(3-methoxyprop-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-chloro-8-(3-methoxyprop-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 11314003) has the molecular formula C15H10ClF3O4 and a molecular weight of 346.69 g/mol. Its IUPAC name is 6-chloro-8-(3-methoxyprop-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-(3-methoxyprop-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID11314003
Molecular FormulaC15H10ClF3O4
Molecular Weight346.69 g/mol
Exact Mass346.02
IUPAC Name6-chloro-8-(3-methoxyprop-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCOCC#Cc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C15H10ClF3O4/c1-22-4-2-3-8-5-10(16)6-9-7-11(14(20)21)13(15(17,18)19)23-12(8)9/h5-7,13H,4H2,1H3,(H,20,21)
InChIKeyLFMAQLZZRICOBC-UHFFFAOYSA-N
XLogP3.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.69
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-(3-methoxyprop-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-8-(3-methoxyprop-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 11314003) is 6-chloro-8-(3-methoxyprop-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-(3-methoxyprop-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-(3-methoxyprop-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is COCC#Cc1cc(Cl)cc2c1OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 6-chloro-8-(3-methoxyprop-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is LFMAQLZZRICOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3O4/c1-22-4-2-3-8-5-10(16)6-9-7-11(14(20)21)13(15(17,18)19)23-12(8)9/h5-7,13H,4H2,1H3,(H,20,21).
What are the key properties of 6-chloro-8-(3-methoxyprop-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-8-(3-methoxyprop-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 346.69 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-(3-methoxyprop-1-ynyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 11314003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).