8-chloro-6-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

C17H11Cl2F3O4 — CID 22638892

IUPAC8-chloro-6-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Oc3ccc(Cl)cc3)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C17H11Cl2F3O4/c18-9-1-3-10(4-2-9)25-11-5-8-6-12(16(23)24)15(17(20,21)22)26-14(8)13(19)7-11/h1-5,7,12,15H,6H2,(H,23,24)
InChIKeyNBCSPWVHBHAGSW-UHFFFAOYSA-N
MW407.17 g/mol
LogP5.35
Rot. Bonds3

About 8-chloro-6-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid

8-chloro-6-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22638892) has the molecular formula C17H11Cl2F3O4 and a molecular weight of 407.17 g/mol. Its IUPAC name is 8-chloro-6-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-6-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22638892
Molecular FormulaC17H11Cl2F3O4
Molecular Weight407.17 g/mol
Exact Mass406.00
IUPAC Name8-chloro-6-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Oc3ccc(Cl)cc3)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C17H11Cl2F3O4/c18-9-1-3-10(4-2-9)25-11-5-8-6-12(16(23)24)15(17(20,21)22)26-14(8)13(19)7-11/h1-5,7,12,15H,6H2,(H,23,24)
InChIKeyNBCSPWVHBHAGSW-UHFFFAOYSA-N
XLogP5.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.17
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639021
6-chloro-8-(2-phenylethynyl)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638968
6-chloro-8-formyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639050
(2S,3R)-6-chloro-8-ethynyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 87987501
6,8-dimethoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639006
6-bromo-8-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638913
6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 87988242
6-chloro-7-(4-chloro-3-cyanophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639065
(2R,3R)-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 125449537
6-chloro-7-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639049
6-chloro-7-[(4,6-dichloro-2-pyridinyl)oxy]-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639052
6-chloro-7-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639037

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 8-chloro-6-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22638892) is 8-chloro-6-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 8-chloro-6-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 8-chloro-6-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)C1Cc2cc(Oc3ccc(Cl)cc3)cc(Cl)c2OC1C(F)(F)F.
What is the InChIKey of 8-chloro-6-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is NBCSPWVHBHAGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3O4/c18-9-1-3-10(4-2-9)25-11-5-8-6-12(16(23)24)15(17(20,21)22)26-14(8)13(19)7-11/h1-5,7,12,15H,6H2,(H,23,24).
What are the key properties of 8-chloro-6-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid?
8-chloro-6-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 407.17 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(4-chlorophenoxy)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22638892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).