6-chloro-5,7-bis(ethoxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C17H18ClF3O5 — CID 58934617

IUPAC6-chloro-5,7-bis(ethoxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCOCc1cc2c(c(COCC)c1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C17H18ClF3O5/c1-3-24-7-9-5-13-10(12(14(9)18)8-25-4-2)6-11(16(22)23)15(26-13)17(19,20)21/h5-6,15H,3-4,7-8H2,1-2H3,(H,22,23)
InChIKeyHTBKJVRPZSBNQX-UHFFFAOYSA-N
MW394.77 g/mol
LogP4.20
Rot. Bonds7

About 6-chloro-5,7-bis(ethoxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

6-chloro-5,7-bis(ethoxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 58934617) has the molecular formula C17H18ClF3O5 and a molecular weight of 394.77 g/mol. Its IUPAC name is 6-chloro-5,7-bis(ethoxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5,7-bis(ethoxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID58934617
Molecular FormulaC17H18ClF3O5
Molecular Weight394.77 g/mol
Exact Mass394.08
IUPAC Name6-chloro-5,7-bis(ethoxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCCOCc1cc2c(c(COCC)c1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIInChI=1S/C17H18ClF3O5/c1-3-24-7-9-5-13-10(12(14(9)18)8-25-4-2)6-11(16(22)23)15(26-13)17(19,20)21/h5-6,15H,3-4,7-8H2,1-2H3,(H,22,23)
InChIKeyHTBKJVRPZSBNQX-UHFFFAOYSA-N
XLogP4.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.77
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5,7-bis(ethoxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-5,7-bis(ethoxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 58934617) is 6-chloro-5,7-bis(ethoxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5,7-bis(ethoxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-5,7-bis(ethoxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CCOCc1cc2c(c(COCC)c1Cl)C=C(C(=O)O)C(C(F)(F)F)O2.
What is the InChIKey of 6-chloro-5,7-bis(ethoxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is HTBKJVRPZSBNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3O5/c1-3-24-7-9-5-13-10(12(14(9)18)8-25-4-2)6-11(16(22)23)15(26-13)17(19,20)21/h5-6,15H,3-4,7-8H2,1-2H3,(H,22,23).
What are the key properties of 6-chloro-5,7-bis(ethoxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
6-chloro-5,7-bis(ethoxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 394.77 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5,7-bis(ethoxymethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58934617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).