7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane

C20H18ClF3O3 — CID 142947310

IUPAC7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
SMILESCC.O=C(O)C1=Cc2cc(Cl)c(Cc3ccccc3)cc2OC1C(F)(F)F
InChIInChI=1S/C18H12ClF3O3.C2H6/c19-14-8-12-7-13(17(23)24)16(18(20,21)22)25-15(12)9-11(14)6-10-4-2-1-3-5-10;1-2/h1-5,7-9,16H,6H2,(H,23,24);1-2H3
InChIKeyKMEZDTLESBVFHE-UHFFFAOYSA-N
MW398.81 g/mol
LogP5.75
Rot. Bonds3

About 7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane

7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane (PubChem CID 142947310) has the molecular formula C20H18ClF3O3 and a molecular weight of 398.81 g/mol. Its IUPAC name is 7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane.

Molecular Properties

Compound Name7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
PubChem CID142947310
Molecular FormulaC20H18ClF3O3
Molecular Weight398.81 g/mol
Exact Mass398.09
IUPAC Name7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
SMILESCC.O=C(O)C1=Cc2cc(Cl)c(Cc3ccccc3)cc2OC1C(F)(F)F
InChIInChI=1S/C18H12ClF3O3.C2H6/c19-14-8-12-7-13(17(23)24)16(18(20,21)22)25-15(12)9-11(14)6-10-4-2-1-3-5-10;1-2/h1-5,7-9,16H,6H2,(H,23,24);1-2H3
InChIKeyKMEZDTLESBVFHE-UHFFFAOYSA-N
XLogP5.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.81
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane?
The IUPAC name of 7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane (CID 142947310) is 7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane.
What is the SMILES notation for 7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane?
The canonical SMILES for 7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane is CC.O=C(O)C1=Cc2cc(Cl)c(Cc3ccccc3)cc2OC1C(F)(F)F.
What is the InChIKey of 7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane?
The InChIKey is KMEZDTLESBVFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3O3.C2H6/c19-14-8-12-7-13(17(23)24)16(18(20,21)22)25-15(12)9-11(14)6-10-4-2-1-3-5-10;1-2/h1-5,7-9,16H,6H2,(H,23,24);1-2H3.
What are the key properties of 7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane?
7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane has a molecular weight of 398.81 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane is sourced from PubChem (CID 142947310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).