6-chloro-7-(4-chloro-3-cyanophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C18H10Cl2F3NO4 — CID 22639065

IUPAC6-chloro-7-(4-chloro-3-cyanophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESN#Cc1cc(Oc2cc3c(cc2Cl)CC(C(=O)O)C(C(F)(F)F)O3)ccc1Cl
InChIInChI=1S/C18H10Cl2F3NO4/c19-12-2-1-10(3-9(12)7-24)27-15-6-14-8(5-13(15)20)4-11(17(25)26)16(28-14)18(21,22)23/h1-3,5-6,11,16H,4H2,(H,25,26)
InChIKeyNPPIKTUFHPQILG-UHFFFAOYSA-N
MW432.18 g/mol
LogP5.22
Rot. Bonds3

About 6-chloro-7-(4-chloro-3-cyanophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

6-chloro-7-(4-chloro-3-cyanophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22639065) has the molecular formula C18H10Cl2F3NO4 and a molecular weight of 432.18 g/mol. Its IUPAC name is 6-chloro-7-(4-chloro-3-cyanophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-(4-chloro-3-cyanophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22639065
Molecular FormulaC18H10Cl2F3NO4
Molecular Weight432.18 g/mol
Exact Mass430.99
IUPAC Name6-chloro-7-(4-chloro-3-cyanophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESN#Cc1cc(Oc2cc3c(cc2Cl)CC(C(=O)O)C(C(F)(F)F)O3)ccc1Cl
InChIInChI=1S/C18H10Cl2F3NO4/c19-12-2-1-10(3-9(12)7-24)27-15-6-14-8(5-13(15)20)4-11(17(25)26)16(28-14)18(21,22)23/h1-3,5-6,11,16H,4H2,(H,25,26)
InChIKeyNPPIKTUFHPQILG-UHFFFAOYSA-N
XLogP5.22
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.18
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-chloro-7-(4-chloro-3-cyanophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid with MolForge

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Related Compounds

6-chloro-7-(2,4-dichlorothiophen-3-yl)oxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639060
6-chloro-7-[(4,6-dichloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639052
6-chloro-7-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638948
(2R,3R)-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 125449537
(2S,3R)-5,6,7-trichloro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 10269293
7-bromo-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638867
6-(4-fluorophenyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638982
6-(3,3-dimethylbutanoyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639036
6-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638857
6-chloro-7-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639063
(2S,3R)-6-chloro-8-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 87987501
4-(2,4,5-trichlorophenoxy)benzene-1,2-dicarbonitrile
CID 142771220

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(4-chloro-3-cyanophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-7-(4-chloro-3-cyanophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22639065) is 6-chloro-7-(4-chloro-3-cyanophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-(4-chloro-3-cyanophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-(4-chloro-3-cyanophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is N#Cc1cc(Oc2cc3c(cc2Cl)CC(C(=O)O)C(C(F)(F)F)O3)ccc1Cl.
What is the InChIKey of 6-chloro-7-(4-chloro-3-cyanophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is NPPIKTUFHPQILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2F3NO4/c19-12-2-1-10(3-9(12)7-24)27-15-6-14-8(5-13(15)20)4-11(17(25)26)16(28-14)18(21,22)23/h1-3,5-6,11,16H,4H2,(H,25,26).
What are the key properties of 6-chloro-7-(4-chloro-3-cyanophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-chloro-7-(4-chloro-3-cyanophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 432.18 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(4-chloro-3-cyanophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22639065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).