ethyl (2R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylate

C17H13ClF3NO4 — CID 97033697

IUPACethyl (2R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCCOC(=O)[C@H]1Cc2cc(Oc3ncc(C(F)(F)F)cc3Cl)ccc2O1
InChIInChI=1S/C17H13ClF3NO4/c1-2-24-16(23)14-6-9-5-11(3-4-13(9)26-14)25-15-12(18)7-10(8-22-15)17(19,20)21/h3-5,7-8,14H,2,6H2,1H3/t14-/m1/s1
InChIKeyODIFMSREBRKXGT-CQSZACIVSA-N
MW387.74 g/mol
LogP4.41
Rot. Bonds4

About ethyl (2R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylate

ethyl (2R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 97033697) has the molecular formula C17H13ClF3NO4 and a molecular weight of 387.74 g/mol. Its IUPAC name is ethyl (2R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID97033697
Molecular FormulaC17H13ClF3NO4
Molecular Weight387.74 g/mol
Exact Mass387.05
IUPAC Nameethyl (2R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCCOC(=O)[C@H]1Cc2cc(Oc3ncc(C(F)(F)F)cc3Cl)ccc2O1
InChIInChI=1S/C17H13ClF3NO4/c1-2-24-16(23)14-6-9-5-11(3-4-13(9)26-14)25-15-12(18)7-10(8-22-15)17(19,20)21/h3-5,7-8,14H,2,6H2,1H3/t14-/m1/s1
InChIKeyODIFMSREBRKXGT-CQSZACIVSA-N
XLogP4.41
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.74
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

ethyl (2R)-5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 98113436
ethyl 2-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolidin-2-yl]acetate
CID 123839977
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] propaneperoxoate
CID 22070374
2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 176902739
1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone
CID 2735828
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide
CID 173117551
ethyl 5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 66825644
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] carbonochloridate
CID 22047691
methoxymethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 67846451
cis-(1S,2R)-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 51394297
ethyl 5-(2-bromoethyl)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 14796812
3-chloro-2-(4-propan-2-yloxyphenoxy)-5-(trifluoromethyl)pyridine
CID 56627403

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl (2R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylate (CID 97033697) is ethyl (2R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl (2R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl (2R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylate is CCOC(=O)[C@H]1Cc2cc(Oc3ncc(C(F)(F)F)cc3Cl)ccc2O1.
What is the InChIKey of ethyl (2R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is ODIFMSREBRKXGT-CQSZACIVSA-N. The full InChI is InChI=1S/C17H13ClF3NO4/c1-2-24-16(23)14-6-9-5-11(3-4-13(9)26-14)25-15-12(18)7-10(8-22-15)17(19,20)21/h3-5,7-8,14H,2,6H2,1H3/t14-/m1/s1.
What are the key properties of ethyl (2R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylate?
ethyl (2R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 387.74 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 97033697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).