(3,5-dimethyl-1,2-oxazol-4-yl)methyl (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C26H22N2O4 — CID 135609528

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCc1noc(C)c1COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2
InChIInChI=1S/C26H22N2O4/c1-15-22(16(2)32-28-15)14-31-26(30)24-20-5-3-4-6-23(20)27-25-18(9-12-21(24)25)13-17-7-10-19(29)11-8-17/h3-8,10-11,13,29H,9,12,14H2,1-2H3/b18-13+
InChIKeyGRFHVSLOGYRJDD-QGOAFFKASA-N
MW426.47 g/mol
LogP5.39
Rot. Bonds4

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 135609528) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID135609528
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCc1noc(C)c1COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2
InChIInChI=1S/C26H22N2O4/c1-15-22(16(2)32-28-15)14-31-26(30)24-20-5-3-4-6-23(20)27-25-18(9-12-21(24)25)13-17-7-10-19(29)11-8-17/h3-8,10-11,13,29H,9,12,14H2,1-2H3/b18-13+
InChIKeyGRFHVSLOGYRJDD-QGOAFFKASA-N
XLogP5.39
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-methyl-1,2-oxazol-3-yl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 7604972
(2-methoxy-2-oxoethyl) (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 135686790
[2-(N-methylanilino)-2-oxoethyl] 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5167401
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate
CID 4533117
(7-methyl-2-oxochromen-4-yl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4532192
(4-nitrophenyl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3994071
(4-fluorophenyl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 7855219
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3298184
(2-methoxy-2-oxoethyl) (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 16568709
(2-morpholin-4-yl-2-oxoethyl) (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6515861
diethyl 5-[[4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 4213761
cyanomethyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6529918

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 135609528) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is Cc1noc(C)c1COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is GRFHVSLOGYRJDD-QGOAFFKASA-N. The full InChI is InChI=1S/C26H22N2O4/c1-15-22(16(2)32-28-15)14-31-26(30)24-20-5-3-4-6-23(20)27-25-18(9-12-21(24)25)13-17-7-10-19(29)11-8-17/h3-8,10-11,13,29H,9,12,14H2,1-2H3/b18-13+.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 426.47 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 135609528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).