methyl 2-[3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]cyclopentene-1-carboxylate

C27H26N2O4 — CID 90851484

IUPACmethyl 2-[3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(C2C=C(c3ccc(OCc4cc(C)nc5ccccc45)cc3)NO2)CCC1
InChIInChI=1S/C27H26N2O4/c1-17-14-19(21-6-3-4-9-24(21)28-17)16-32-20-12-10-18(11-13-20)25-15-26(33-29-25)22-7-5-8-23(22)27(30)31-2/h3-4,6,9-15,26,29H,5,7-8,16H2,1-2H3
InChIKeyACRICQIZCCMGLO-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.02
Rot. Bonds6

About methyl 2-[3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]cyclopentene-1-carboxylate

methyl 2-[3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]cyclopentene-1-carboxylate (PubChem CID 90851484) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is methyl 2-[3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]cyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]cyclopentene-1-carboxylate
PubChem CID90851484
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Namemethyl 2-[3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(C2C=C(c3ccc(OCc4cc(C)nc5ccccc45)cc3)NO2)CCC1
InChIInChI=1S/C27H26N2O4/c1-17-14-19(21-6-3-4-9-24(21)28-17)16-32-20-12-10-18(11-13-20)25-15-26(33-29-25)22-7-5-8-23(22)27(30)31-2/h3-4,6,9-15,26,29H,5,7-8,16H2,1-2H3
InChIKeyACRICQIZCCMGLO-UHFFFAOYSA-N
XLogP5.02
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]cyclopentene-1-carboxylate?
The IUPAC name of methyl 2-[3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]cyclopentene-1-carboxylate (CID 90851484) is methyl 2-[3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]cyclopentene-1-carboxylate.
What is the SMILES notation for methyl 2-[3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]cyclopentene-1-carboxylate?
The canonical SMILES for methyl 2-[3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]cyclopentene-1-carboxylate is COC(=O)C1=C(C2C=C(c3ccc(OCc4cc(C)nc5ccccc45)cc3)NO2)CCC1.
What is the InChIKey of methyl 2-[3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]cyclopentene-1-carboxylate?
The InChIKey is ACRICQIZCCMGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-17-14-19(21-6-3-4-9-24(21)28-17)16-32-20-12-10-18(11-13-20)25-15-26(33-29-25)22-7-5-8-23(22)27(30)31-2/h3-4,6,9-15,26,29H,5,7-8,16H2,1-2H3.
What are the key properties of methyl 2-[3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]cyclopentene-1-carboxylate?
methyl 2-[3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]cyclopentene-1-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]cyclopentene-1-carboxylate is sourced from PubChem (CID 90851484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).