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

C18H11ClF6O4 — CID 22638937

IUPAC6-chloro-2-(trifluoromethyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3)cc2OC1C(F)(F)F
InChIInChI=1S/C18H11ClF6O4/c19-12-6-8-5-11(16(26)27)15(18(23,24)25)29-13(8)7-14(12)28-10-3-1-9(2-4-10)17(20,21)22/h1-4,6-7,11,15H,5H2,(H,26,27)
InChIKeyVRBBJLWQHGSGKE-UHFFFAOYSA-N
MW440.72 g/mol
LogP5.72
Rot. Bonds3

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

6-chloro-2-(trifluoromethyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 22638937) has the molecular formula C18H11ClF6O4 and a molecular weight of 440.72 g/mol. Its IUPAC name is 6-chloro-2-(trifluoromethyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-(trifluoromethyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID22638937
Molecular FormulaC18H11ClF6O4
Molecular Weight440.72 g/mol
Exact Mass440.03
IUPAC Name6-chloro-2-(trifluoromethyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3)cc2OC1C(F)(F)F
InChIInChI=1S/C18H11ClF6O4/c19-12-6-8-5-11(16(26)27)15(18(23,24)25)29-13(8)7-14(12)28-10-3-1-9(2-4-10)17(20,21)22/h1-4,6-7,11,15H,5H2,(H,26,27)
InChIKeyVRBBJLWQHGSGKE-UHFFFAOYSA-N
XLogP5.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.72
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2r)-6,8-Dichloro-7-(2-Methylpropoxy)-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid
CID 46926545
(1R,1aS,6aR)-4-(2-Chloro-4-trifluoromethyl-phenoxy)-1a,6a-dihydro-1H-6-oxa-cyclopropa[a]indene-1-carboxylic acid
CID 17754443
6,8-dichloro-7-(cyclopentylmethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9801701
6,8-dichloro-7-(2-ethylbutoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 9909642
(R)-7-[3-(2-Chloro-4-isobutyl-phenoxy)-propoxy]-2-methyl-chroman-2-carboxylic acid
CID 10137693
(R)-7-[3-(2-Chloro-4-trifluoromethyl-phenoxy)-propoxy]-2-ethyl-chroman-2-carboxylic acid
CID 10204762
(R)-7-[3-(2-Chloro-4-isopropyl-phenoxy)-propoxy]-2-ethyl-chroman-2-carboxylic acid
CID 10224783
(R)-7-[3-(2-Chloro-4-isobutyl-phenoxy)-propoxy]-2-ethyl-chroman-2-carboxylic acid
CID 10225637
7-(3-(2-Chloro-4-(2,2,2-trifluoroethoxy)phenoxy)propoxy)-chromane-2-carboxylic acid
CID 10226511
6,8-dichloro-7-(cyclohexylmethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 11373641
(6-Chloro-4-hydroxy-7-methoxy-2-methyl-chroman-4-yl)-acetic acid
CID 13850066
6-chloro-7-(2-ethylbutoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53322834

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(trifluoromethyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-2-(trifluoromethyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 22638937) is 6-chloro-2-(trifluoromethyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-(trifluoromethyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-(trifluoromethyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid is O=C(O)C1Cc2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3)cc2OC1C(F)(F)F.
What is the InChIKey of 6-chloro-2-(trifluoromethyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is VRBBJLWQHGSGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF6O4/c19-12-6-8-5-11(16(26)27)15(18(23,24)25)29-13(8)7-14(12)28-10-3-1-9(2-4-10)17(20,21)22/h1-4,6-7,11,15H,5H2,(H,26,27).
What are the key properties of 6-chloro-2-(trifluoromethyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid?
6-chloro-2-(trifluoromethyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 440.72 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(trifluoromethyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22638937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).