5-[2-(3,4-dimethoxy-5-prop-2-enylphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole

C17H18N2O5 — CID 2978703

IUPAC5-[2-(3,4-dimethoxy-5-prop-2-enylphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
SMILESC=CCc1cc(C=Cc2onc(C)c2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C17H18N2O5/c1-5-6-13-9-12(10-15(22-3)17(13)23-4)7-8-14-16(19(20)21)11(2)18-24-14/h5,7-10H,1,6H2,2-4H3
InChIKeyYWFHAOJQZVYDQA-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.81
Rot. Bonds7

About 5-[2-(3,4-dimethoxy-5-prop-2-enylphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole

5-[2-(3,4-dimethoxy-5-prop-2-enylphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole (PubChem CID 2978703) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxy-5-prop-2-enylphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxy-5-prop-2-enylphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
PubChem CID2978703
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name5-[2-(3,4-dimethoxy-5-prop-2-enylphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
SMILESC=CCc1cc(C=Cc2onc(C)c2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C17H18N2O5/c1-5-6-13-9-12(10-15(22-3)17(13)23-4)7-8-14-16(19(20)21)11(2)18-24-14/h5,7-10H,1,6H2,2-4H3
InChIKeyYWFHAOJQZVYDQA-UHFFFAOYSA-N
XLogP3.81
TPSA87.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 71950414
5-[(Z)-2-(5-bromo-2-methoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 93011636
5-methyl-4-nitro-3-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2-oxazole
CID 57362990
2-ethoxy-4-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenol
CID 137071066
5-[(Z)-2-(3,5-diiodo-2-prop-2-enoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 98471266
(E)-3-(3,4-dimethoxy-5-prop-2-enylphenyl)prop-2-en-1-ol
CID 44610392
2-[2-methoxy-6-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]acetate
CID 7247781
5-but-1-enyl-3-methyl-4-nitro-1,2-oxazole
CID 78118855
3-methyl-4-nitro-5-[(E)-2-pyridin-3-ylethenyl]-1,2-oxazole
CID 5303784
3-methyl-5-[(Z)-2-[4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-4-nitro-1,2-oxazole
CID 124550548
3-methyl-5-[2-(5-methylthiophen-2-yl)ethenyl]-4-nitro-1,2-oxazole
CID 71951834
diethyl 2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]propanedioate
CID 19937041

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxy-5-prop-2-enylphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole?
The IUPAC name of 5-[2-(3,4-dimethoxy-5-prop-2-enylphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole (CID 2978703) is 5-[2-(3,4-dimethoxy-5-prop-2-enylphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole.
What is the SMILES notation for 5-[2-(3,4-dimethoxy-5-prop-2-enylphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole?
The canonical SMILES for 5-[2-(3,4-dimethoxy-5-prop-2-enylphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole is C=CCc1cc(C=Cc2onc(C)c2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of 5-[2-(3,4-dimethoxy-5-prop-2-enylphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole?
The InChIKey is YWFHAOJQZVYDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-5-6-13-9-12(10-15(22-3)17(13)23-4)7-8-14-16(19(20)21)11(2)18-24-14/h5,7-10H,1,6H2,2-4H3.
What are the key properties of 5-[2-(3,4-dimethoxy-5-prop-2-enylphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole?
5-[2-(3,4-dimethoxy-5-prop-2-enylphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole has a molecular weight of 330.34 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethoxy-5-prop-2-enylphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole is sourced from PubChem (CID 2978703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).