methyl 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate

C18H14ClF3O4 — CID 67155606

IUPACmethyl 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCOC(=O)C1C(O)c2ccccc2OC1c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H14ClF3O4/c1-25-17(24)14-15(23)10-4-2-3-5-13(10)26-16(14)9-6-7-12(19)11(8-9)18(20,21)22/h2-8,14-16,23H,1H3
InChIKeyOGRAFQVUCFYGKV-UHFFFAOYSA-N
MW386.75 g/mol
LogP4.32
Rot. Bonds2

About methyl 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate

methyl 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 67155606) has the molecular formula C18H14ClF3O4 and a molecular weight of 386.75 g/mol. Its IUPAC name is methyl 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID67155606
Molecular FormulaC18H14ClF3O4
Molecular Weight386.75 g/mol
Exact Mass386.05
IUPAC Namemethyl 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCOC(=O)C1C(O)c2ccccc2OC1c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H14ClF3O4/c1-25-17(24)14-15(23)10-4-2-3-5-13(10)26-16(14)9-6-7-12(19)11(8-9)18(20,21)22/h2-8,14-16,23H,1H3
InChIKeyOGRAFQVUCFYGKV-UHFFFAOYSA-N
XLogP4.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.75
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of methyl 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate (CID 67155606) is methyl 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for methyl 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for methyl 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate is COC(=O)C1C(O)c2ccccc2OC1c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is OGRAFQVUCFYGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3O4/c1-25-17(24)14-15(23)10-4-2-3-5-13(10)26-16(14)9-6-7-12(19)11(8-9)18(20,21)22/h2-8,14-16,23H,1H3.
What are the key properties of methyl 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate?
methyl 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 386.75 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxy-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 67155606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).