ethane;(2,5,7-trimethylquinolin-8-yl) furan-2-carboxylate

C19H21NO3 — CID 145160496

IUPACethane;(2,5,7-trimethylquinolin-8-yl) furan-2-carboxylate
SMILESCC.Cc1ccc2c(C)cc(C)c(OC(=O)c3ccco3)c2n1
InChIInChI=1S/C17H15NO3.C2H6/c1-10-9-11(2)16(15-13(10)7-6-12(3)18-15)21-17(19)14-5-4-8-20-14;1-2/h4-9H,1-3H3;1-2H3
InChIKeyDFCYETQOAJTUJH-UHFFFAOYSA-N
MW311.38 g/mol
LogP5.00
Rot. Bonds2

About ethane;(2,5,7-trimethylquinolin-8-yl) furan-2-carboxylate

ethane;(2,5,7-trimethylquinolin-8-yl) furan-2-carboxylate (PubChem CID 145160496) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is ethane;(2,5,7-trimethylquinolin-8-yl) furan-2-carboxylate.

Molecular Properties

Compound Nameethane;(2,5,7-trimethylquinolin-8-yl) furan-2-carboxylate
PubChem CID145160496
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Nameethane;(2,5,7-trimethylquinolin-8-yl) furan-2-carboxylate
SMILESCC.Cc1ccc2c(C)cc(C)c(OC(=O)c3ccco3)c2n1
InChIInChI=1S/C17H15NO3.C2H6/c1-10-9-11(2)16(15-13(10)7-6-12(3)18-15)21-17(19)14-5-4-8-20-14;1-2/h4-9H,1-3H3;1-2H3
InChIKeyDFCYETQOAJTUJH-UHFFFAOYSA-N
XLogP5.00
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(furan-2-carbonyloxymethyl)-2,4,6-trimethylphenyl]methyl furan-2-carboxylate
CID 7891692
(2,3,4,6-tetrachlorophenyl) furan-2-carboxylate
CID 91700579
(2-methyl-1,3-benzoxazol-5-yl) furan-2-carboxylate
CID 110494861
bromomethyl furan-2-carboxylate
CID 54363056
[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate
CID 7218012
(5,7-dichloro-2-methylquinolin-8-yl) naphthalene-2-carboxylate
CID 4530817
(2-chloro-4-formyl-6-methoxyphenyl) furan-2-carboxylate
CID 974648
N-[bis(6-methyl-2-pyridinyl)methylideneamino]furan-2-carboxamide
CID 162738457
[4-(furan-2-carbonylamino)-3-methylphenyl] furan-2-carboxylate
CID 1234570
[tert-butyl(dimethyl)silyl] furan-2-carboxylate
CID 580774
(2,4-dichlorophenyl) furan-2-carboxylate
CID 3880755
(5,7-dichloro-2-methylquinolin-8-yl) 3-bromobenzoate
CID 4567220

Frequently Asked Questions

What is the IUPAC name of ethane;(2,5,7-trimethylquinolin-8-yl) furan-2-carboxylate?
The IUPAC name of ethane;(2,5,7-trimethylquinolin-8-yl) furan-2-carboxylate (CID 145160496) is ethane;(2,5,7-trimethylquinolin-8-yl) furan-2-carboxylate.
What is the SMILES notation for ethane;(2,5,7-trimethylquinolin-8-yl) furan-2-carboxylate?
The canonical SMILES for ethane;(2,5,7-trimethylquinolin-8-yl) furan-2-carboxylate is CC.Cc1ccc2c(C)cc(C)c(OC(=O)c3ccco3)c2n1.
What is the InChIKey of ethane;(2,5,7-trimethylquinolin-8-yl) furan-2-carboxylate?
The InChIKey is DFCYETQOAJTUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3.C2H6/c1-10-9-11(2)16(15-13(10)7-6-12(3)18-15)21-17(19)14-5-4-8-20-14;1-2/h4-9H,1-3H3;1-2H3.
What are the key properties of ethane;(2,5,7-trimethylquinolin-8-yl) furan-2-carboxylate?
ethane;(2,5,7-trimethylquinolin-8-yl) furan-2-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2,5,7-trimethylquinolin-8-yl) furan-2-carboxylate is sourced from PubChem (CID 145160496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).