3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one

C21H22N2O6 — CID 4815913

IUPAC3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H22N2O6/c1-27-20-13-16(18(23(25)26)14-21(20)28-2)5-8-19(24)15-3-6-17(7-4-15)22-9-11-29-12-10-22/h3-8,13-14H,9-12H2,1-2H3
InChIKeyCGHCNUUYJIFBNK-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.34
Rot. Bonds7

About 3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one

3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one (PubChem CID 4815913) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
PubChem CID4815913
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H22N2O6/c1-27-20-13-16(18(23(25)26)14-21(20)28-2)5-8-19(24)15-3-6-17(7-4-15)22-9-11-29-12-10-22/h3-8,13-14H,9-12H2,1-2H3
InChIKeyCGHCNUUYJIFBNK-UHFFFAOYSA-N
XLogP3.34
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.34
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

3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 76871231
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 9448255
(E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 6154355
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560815
(E)-3-(5-morpholin-4-yl-2-nitrophenyl)prop-2-enoic acid
CID 71628737
1-(4-morpholin-4-ylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 4559641
(E)-1-(4-bromophenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-en-1-one
CID 24582561
1-(4-morpholin-4-ylphenyl)-3-[4-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 171481806
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24582970
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 47046293
(E)-1-(6-methoxynaphthalen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 7947303
(E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 8833244

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one (CID 4815913) is 3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one is COc1cc(C=CC(=O)c2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The InChIKey is CGHCNUUYJIFBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-27-20-13-16(18(23(25)26)14-21(20)28-2)5-8-19(24)15-3-6-17(7-4-15)22-9-11-29-12-10-22/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one has a molecular weight of 398.42 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 4815913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).