5-[2-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole

C19H16BrN3O5 — CID 71950414

IUPAC5-[2-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCOc1cc(C=Cc2onc(C)c2[N+](=O)[O-])cc(Br)c1OCc1ccccn1
InChIInChI=1S/C19H16BrN3O5/c1-12-18(23(24)25)16(28-22-12)7-6-13-9-15(20)19(17(10-13)26-2)27-11-14-5-3-4-8-21-14/h3-10H,11H2,1-2H3
InChIKeyPSSORSDYHQLZEG-UHFFFAOYSA-N
MW446.26 g/mol
LogP4.81
Rot. Bonds7

About 5-[2-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole

5-[2-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole (PubChem CID 71950414) has the molecular formula C19H16BrN3O5 and a molecular weight of 446.26 g/mol. Its IUPAC name is 5-[2-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name5-[2-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole
PubChem CID71950414
Molecular FormulaC19H16BrN3O5
Molecular Weight446.26 g/mol
Exact Mass445.03
IUPAC Name5-[2-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCOc1cc(C=Cc2onc(C)c2[N+](=O)[O-])cc(Br)c1OCc1ccccn1
InChIInChI=1S/C19H16BrN3O5/c1-12-18(23(24)25)16(28-22-12)7-6-13-9-15(20)19(17(10-13)26-2)27-11-14-5-3-4-8-21-14/h3-10H,11H2,1-2H3
InChIKeyPSSORSDYHQLZEG-UHFFFAOYSA-N
XLogP4.81
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.26
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

5-[2-(3,4-dimethoxy-5-prop-2-enylphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 2978703
5-[(Z)-2-(5-bromo-2-methoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 93011636
1-bromo-3-methoxy-5-[(Z)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 23972782
2-ethoxy-4-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenol
CID 137071066
2-[2-methoxy-6-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]acetate
CID 7247781
3-methyl-5-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-4-nitro-1,2-oxazole
CID 124550548
1-[(Z)-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]-3-methylthiourea
CID 6291658
(5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2189963
3-methyl-4-nitro-5-[(E)-2-pyridin-3-ylethenyl]-1,2-oxazole
CID 5303784
3-bromo-5-methoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62700117
5-methyl-4-nitro-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2-oxazole
CID 57362990
6-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126324432

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole?
The IUPAC name of 5-[2-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole (CID 71950414) is 5-[2-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole.
What is the SMILES notation for 5-[2-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole?
The canonical SMILES for 5-[2-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole is COc1cc(C=Cc2onc(C)c2[N+](=O)[O-])cc(Br)c1OCc1ccccn1.
What is the InChIKey of 5-[2-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole?
The InChIKey is PSSORSDYHQLZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O5/c1-12-18(23(24)25)16(28-22-12)7-6-13-9-15(20)19(17(10-13)26-2)27-11-14-5-3-4-8-21-14/h3-10H,11H2,1-2H3.
What are the key properties of 5-[2-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole?
5-[2-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole has a molecular weight of 446.26 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole is sourced from PubChem (CID 71950414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).