5,6,7-trichloro-8-propoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C14H10Cl3F3O4 — CID 58934934

IUPAC5,6,7-trichloro-8-propoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCCOc1c(Cl)c(Cl)c(Cl)c2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C14H10Cl3F3O4/c1-2-3-23-11-9(17)8(16)7(15)5-4-6(13(21)22)12(14(18,19)20)24-10(5)11/h4,12H,2-3H2,1H3,(H,21,22)
InChIKeySOJIGUZDGPUPOH-UHFFFAOYSA-N
MW405.58 g/mol
LogP5.23
Rot. Bonds4

About 5,6,7-trichloro-8-propoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

5,6,7-trichloro-8-propoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 58934934) has the molecular formula C14H10Cl3F3O4 and a molecular weight of 405.58 g/mol. Its IUPAC name is 5,6,7-trichloro-8-propoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name5,6,7-trichloro-8-propoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID58934934
Molecular FormulaC14H10Cl3F3O4
Molecular Weight405.58 g/mol
Exact Mass403.96
IUPAC Name5,6,7-trichloro-8-propoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCCOc1c(Cl)c(Cl)c(Cl)c2c1OC(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C14H10Cl3F3O4/c1-2-3-23-11-9(17)8(16)7(15)5-4-6(13(21)22)12(14(18,19)20)24-10(5)11/h4,12H,2-3H2,1H3,(H,21,22)
InChIKeySOJIGUZDGPUPOH-UHFFFAOYSA-N
XLogP5.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,6,7-trichloro-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934820
5-chloro-8-propoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11404950
8-butyl-5,6,7-trichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11153917
5,8-dichloro-6,7-dimethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11417441
5,7-dichloro-6-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11245248
5-bromo-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934559
8-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid pentafluoride
CID 159983159
6-chloro-7-(2,2-dimethylpropoxy)-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934603
7-hexoxy-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 174486787
6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11609224
(2S)-5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 159483702
2-ethoxyphenol;8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 159544481

Frequently Asked Questions

What is the IUPAC name of 5,6,7-trichloro-8-propoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 5,6,7-trichloro-8-propoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 58934934) is 5,6,7-trichloro-8-propoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 5,6,7-trichloro-8-propoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 5,6,7-trichloro-8-propoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCCOc1c(Cl)c(Cl)c(Cl)c2c1OC(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 5,6,7-trichloro-8-propoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is SOJIGUZDGPUPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3F3O4/c1-2-3-23-11-9(17)8(16)7(15)5-4-6(13(21)22)12(14(18,19)20)24-10(5)11/h4,12H,2-3H2,1H3,(H,21,22).
What are the key properties of 5,6,7-trichloro-8-propoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
5,6,7-trichloro-8-propoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 405.58 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trichloro-8-propoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58934934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).