5-methyl-4-[(3-nitroquinolin-7-yl)oxymethyl]-2-phenyl-1,3-oxazole

C20H15N3O4 — CID 21469326

IUPAC5-methyl-4-[(3-nitroquinolin-7-yl)oxymethyl]-2-phenyl-1,3-oxazole
SMILESCc1oc(-c2ccccc2)nc1COc1ccc2cc([N+](=O)[O-])cnc2c1
InChIInChI=1S/C20H15N3O4/c1-13-19(22-20(27-13)14-5-3-2-4-6-14)12-26-17-8-7-15-9-16(23(24)25)11-21-18(15)10-17/h2-11H,12H2,1H3
InChIKeyZYYANBBEIGRYRT-UHFFFAOYSA-N
MW361.36 g/mol
LogP4.69
Rot. Bonds5

About 5-methyl-4-[(3-nitroquinolin-7-yl)oxymethyl]-2-phenyl-1,3-oxazole

5-methyl-4-[(3-nitroquinolin-7-yl)oxymethyl]-2-phenyl-1,3-oxazole (PubChem CID 21469326) has the molecular formula C20H15N3O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 5-methyl-4-[(3-nitroquinolin-7-yl)oxymethyl]-2-phenyl-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-4-[(3-nitroquinolin-7-yl)oxymethyl]-2-phenyl-1,3-oxazole
PubChem CID21469326
Molecular FormulaC20H15N3O4
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Name5-methyl-4-[(3-nitroquinolin-7-yl)oxymethyl]-2-phenyl-1,3-oxazole
SMILESCc1oc(-c2ccccc2)nc1COc1ccc2cc([N+](=O)[O-])cnc2c1
InChIInChI=1S/C20H15N3O4/c1-13-19(22-20(27-13)14-5-3-2-4-6-14)12-26-17-8-7-15-9-16(23(24)25)11-21-18(15)10-17/h2-11H,12H2,1H3
InChIKeyZYYANBBEIGRYRT-UHFFFAOYSA-N
XLogP4.69
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethanamine
CID 142052737
[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methanol
CID 11140977
(E)-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]prop-2-enal
CID 10980111
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-4-nitrobenzoate
CID 16961571
3-[6-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-2-benzofuran-1-yl]prop-2-enoic acid
CID 70283163
methyl 2-hydroxy-2-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]acetate
CID 15280381
2-[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetic acid
CID 68883980
(E)-3-[6-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-1-benzofuran-2-yl]prop-2-en-1-ol
CID 139705393
3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-7-nitroquinazolin-4-one
CID 55510572
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-nitrophenyl]propanoic acid
CID 139706544
ethyl (E)-3-[6-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-1-benzofuran-2-yl]prop-2-enoate
CID 19694380
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-(diethylamino)-5-nitrobenzoate
CID 16797385

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(3-nitroquinolin-7-yl)oxymethyl]-2-phenyl-1,3-oxazole?
The IUPAC name of 5-methyl-4-[(3-nitroquinolin-7-yl)oxymethyl]-2-phenyl-1,3-oxazole (CID 21469326) is 5-methyl-4-[(3-nitroquinolin-7-yl)oxymethyl]-2-phenyl-1,3-oxazole.
What is the SMILES notation for 5-methyl-4-[(3-nitroquinolin-7-yl)oxymethyl]-2-phenyl-1,3-oxazole?
The canonical SMILES for 5-methyl-4-[(3-nitroquinolin-7-yl)oxymethyl]-2-phenyl-1,3-oxazole is Cc1oc(-c2ccccc2)nc1COc1ccc2cc([N+](=O)[O-])cnc2c1.
What is the InChIKey of 5-methyl-4-[(3-nitroquinolin-7-yl)oxymethyl]-2-phenyl-1,3-oxazole?
The InChIKey is ZYYANBBEIGRYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4/c1-13-19(22-20(27-13)14-5-3-2-4-6-14)12-26-17-8-7-15-9-16(23(24)25)11-21-18(15)10-17/h2-11H,12H2,1H3.
What are the key properties of 5-methyl-4-[(3-nitroquinolin-7-yl)oxymethyl]-2-phenyl-1,3-oxazole?
5-methyl-4-[(3-nitroquinolin-7-yl)oxymethyl]-2-phenyl-1,3-oxazole has a molecular weight of 361.36 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3-nitroquinolin-7-yl)oxymethyl]-2-phenyl-1,3-oxazole is sourced from PubChem (CID 21469326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).