(4-hydroxyphenyl) (3aR,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate

C20H20N2O4 — CID 11895309

IUPAC(4-hydroxyphenyl) (3aR,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate
SMILESCCN1c2ccccc2N[C@@H]2C(C(=O)Oc3ccc(O)cc3)=C(C)O[C@@H]21
InChIInChI=1S/C20H20N2O4/c1-3-22-16-7-5-4-6-15(16)21-18-17(12(2)25-19(18)22)20(24)26-14-10-8-13(23)9-11-14/h4-11,18-19,21,23H,3H2,1-2H3/t18-,19+/m1/s1
InChIKeyJAONBKBJVBTOQS-MOPGFXCFSA-N
MW352.39 g/mol
LogP3.25
Rot. Bonds3

About (4-hydroxyphenyl) (3aR,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate

(4-hydroxyphenyl) (3aR,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 11895309) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (4-hydroxyphenyl) (3aR,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Name(4-hydroxyphenyl) (3aR,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate
PubChem CID11895309
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(4-hydroxyphenyl) (3aR,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate
SMILESCCN1c2ccccc2N[C@@H]2C(C(=O)Oc3ccc(O)cc3)=C(C)O[C@@H]21
InChIInChI=1S/C20H20N2O4/c1-3-22-16-7-5-4-6-15(16)21-18-17(12(2)25-19(18)22)20(24)26-14-10-8-13(23)9-11-14/h4-11,18-19,21,23H,3H2,1-2H3/t18-,19+/m1/s1
InChIKeyJAONBKBJVBTOQS-MOPGFXCFSA-N
XLogP3.25
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxyphenyl) 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate
CID 4919541
cyclohexyl (3aR,9aS)-2,9-dimethyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate
CID 95989014
1-(11,14-dimethyl-13-oxa-11,17-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,14-hexaen-15-yl)ethanone
CID 12754364
(3R,3aS,9aR)-3-acetyl-4-ethyl-1-phenyl-3,3a,9,9a-tetrahydropyrrolo[2,3-b]quinoxalin-2-one
CID 11895330
[4-[4-(4-hydroxybenzoyl)oxybenzoyl]phenyl] 4-hydroxybenzoate
CID 121312948
3-ethyl-2-(2-iodophenyl)-1,2-dihydrobenzimidazole
CID 71012765
(4-hydroxyphenyl) 4-carboxyoxybenzoate
CID 126668327
dibutyltin;bis((4-hydroxyphenyl) acetate)
CID 67791458
(4-hydroxyphenyl) 4-propoxybenzoate
CID 22925850
(4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate
CID 89390989
2-[2-(methylamino)-2,3-dihydrobenzimidazol-1-yl]acetamide
CID 86341354
3-ethyl-2-(2-fluoro-4-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 138057442

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) (3aR,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of (4-hydroxyphenyl) (3aR,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate (CID 11895309) is (4-hydroxyphenyl) (3aR,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for (4-hydroxyphenyl) (3aR,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for (4-hydroxyphenyl) (3aR,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate is CCN1c2ccccc2N[C@@H]2C(C(=O)Oc3ccc(O)cc3)=C(C)O[C@@H]21.
What is the InChIKey of (4-hydroxyphenyl) (3aR,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is JAONBKBJVBTOQS-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-3-22-16-7-5-4-6-15(16)21-18-17(12(2)25-19(18)22)20(24)26-14-10-8-13(23)9-11-14/h4-11,18-19,21,23H,3H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of (4-hydroxyphenyl) (3aR,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate?
(4-hydroxyphenyl) (3aR,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) (3aR,9aS)-9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 11895309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).