(Z)-3-[5-methoxy-3-(4-methoxyphenyl)-1,2-oxazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one

C20H16N2O6 — CID 134869319

IUPAC(Z)-3-[5-methoxy-3-(4-methoxyphenyl)-1,2-oxazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(-c2noc(OC)c2/C=C\C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H16N2O6/c1-26-16-9-5-14(6-10-16)19-17(20(27-2)28-21-19)11-12-18(23)13-3-7-15(8-4-13)22(24)25/h3-12H,1-2H3/b12-11-
InChIKeyQZMUSKAANSUVOY-QXMHVHEDSA-N
MW380.36 g/mol
LogP4.16
Rot. Bonds7

About (Z)-3-[5-methoxy-3-(4-methoxyphenyl)-1,2-oxazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one

(Z)-3-[5-methoxy-3-(4-methoxyphenyl)-1,2-oxazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 134869319) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is (Z)-3-[5-methoxy-3-(4-methoxyphenyl)-1,2-oxazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[5-methoxy-3-(4-methoxyphenyl)-1,2-oxazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID134869319
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Name(Z)-3-[5-methoxy-3-(4-methoxyphenyl)-1,2-oxazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(-c2noc(OC)c2/C=C\C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H16N2O6/c1-26-16-9-5-14(6-10-16)19-17(20(27-2)28-21-19)11-12-18(23)13-3-7-15(8-4-13)22(24)25/h3-12H,1-2H3/b12-11-
InChIKeyQZMUSKAANSUVOY-QXMHVHEDSA-N
XLogP4.16
TPSA104.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(E)-1-(4-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 5340118
(E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 139061935
(E)-1-(4-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 9067378
3-(4-methoxyphenyl)-5-methyl-4-nitro-1,2-oxazole
CID 154708659
3-(4-methoxy-2,6-dimethylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 70019176
1-(4-methoxyphenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one
CID 2851012
(Z)-1-(4-methoxyphenyl)-3-(2-methyl-5-nitroanilino)prop-2-en-1-one
CID 18531457
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one
CID 5218953
(E)-1-(3-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 7947265

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-methoxy-3-(4-methoxyphenyl)-1,2-oxazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[5-methoxy-3-(4-methoxyphenyl)-1,2-oxazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one (CID 134869319) is (Z)-3-[5-methoxy-3-(4-methoxyphenyl)-1,2-oxazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[5-methoxy-3-(4-methoxyphenyl)-1,2-oxazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[5-methoxy-3-(4-methoxyphenyl)-1,2-oxazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one is COc1ccc(-c2noc(OC)c2/C=C\C(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (Z)-3-[5-methoxy-3-(4-methoxyphenyl)-1,2-oxazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is QZMUSKAANSUVOY-QXMHVHEDSA-N. The full InChI is InChI=1S/C20H16N2O6/c1-26-16-9-5-14(6-10-16)19-17(20(27-2)28-21-19)11-12-18(23)13-3-7-15(8-4-13)22(24)25/h3-12H,1-2H3/b12-11-.
What are the key properties of (Z)-3-[5-methoxy-3-(4-methoxyphenyl)-1,2-oxazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one?
(Z)-3-[5-methoxy-3-(4-methoxyphenyl)-1,2-oxazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 380.36 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-methoxy-3-(4-methoxyphenyl)-1,2-oxazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 134869319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).