[2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone

C19H18N2O7 — CID 69036199

IUPAC[2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)C2COC(c3ccc([N+](=O)[O-])cc3)=N2)cc(OC)c1OC
InChIInChI=1S/C19H18N2O7/c1-25-15-8-12(9-16(26-2)18(15)27-3)17(22)14-10-28-19(20-14)11-4-6-13(7-5-11)21(23)24/h4-9,14H,10H2,1-3H3
InChIKeyZLTWEBUVBVBDBT-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.65
Rot. Bonds7

About [2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone

[2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 69036199) has the molecular formula C19H18N2O7 and a molecular weight of 386.36 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID69036199
Molecular FormulaC19H18N2O7
Molecular Weight386.36 g/mol
Exact Mass386.11
IUPAC Name[2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)C2COC(c3ccc([N+](=O)[O-])cc3)=N2)cc(OC)c1OC
InChIInChI=1S/C19H18N2O7/c1-25-15-8-12(9-16(26-2)18(15)27-3)17(22)14-10-28-19(20-14)11-4-6-13(7-5-11)21(23)24/h4-9,14H,10H2,1-3H3
InChIKeyZLTWEBUVBVBDBT-UHFFFAOYSA-N
XLogP2.65
TPSA109.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[2-(4-aminophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 69034335
[2-(4-nitrophenyl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 69039473
3,4,5-trimethoxy-N'-(4-nitrophenyl)benzohydrazide
CID 3705652
(E)-4-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 53329968
3,4,5-trimethoxy-2-(4-nitrophenyl)benzenesulfonic acid
CID 87978454
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
N-[4-[4-(3,4,5-trimethoxybenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]phenyl]acetamide
CID 67120429
[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754055
[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,5-dihydro-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 66779242
[5-(furan-2-yl)-2-nitrophenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 25064957
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate
CID 2913010
3,4,5-trimethoxy-N-[2-nitro-4-(3,4,5-trimethoxyphenyl)phenyl]benzamide
CID 56945197

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 69036199) is [2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)C2COC(c3ccc([N+](=O)[O-])cc3)=N2)cc(OC)c1OC.
What is the InChIKey of [2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is ZLTWEBUVBVBDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7/c1-25-15-8-12(9-16(26-2)18(15)27-3)17(22)14-10-28-19(20-14)11-4-6-13(7-5-11)21(23)24/h4-9,14H,10H2,1-3H3.
What are the key properties of [2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone?
[2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 386.36 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-4,5-dihydro-1,3-oxazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 69036199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).