3-(dimethylamino)-2-methoxy-1-(5-nitro-2-phenylmethoxyphenyl)prop-2-en-1-one

C19H20N2O5 — CID 68850468

IUPAC3-(dimethylamino)-2-methoxy-1-(5-nitro-2-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCOC(=CN(C)C)C(=O)c1cc([N+](=O)[O-])ccc1OCc1ccccc1
InChIInChI=1S/C19H20N2O5/c1-20(2)12-18(25-3)19(22)16-11-15(21(23)24)9-10-17(16)26-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKeyYRMYGIJAYKHVMC-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.41
Rot. Bonds8

About 3-(dimethylamino)-2-methoxy-1-(5-nitro-2-phenylmethoxyphenyl)prop-2-en-1-one

3-(dimethylamino)-2-methoxy-1-(5-nitro-2-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 68850468) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 3-(dimethylamino)-2-methoxy-1-(5-nitro-2-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-2-methoxy-1-(5-nitro-2-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID68850468
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name3-(dimethylamino)-2-methoxy-1-(5-nitro-2-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCOC(=CN(C)C)C(=O)c1cc([N+](=O)[O-])ccc1OCc1ccccc1
InChIInChI=1S/C19H20N2O5/c1-20(2)12-18(25-3)19(22)16-11-15(21(23)24)9-10-17(16)26-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKeyYRMYGIJAYKHVMC-UHFFFAOYSA-N
XLogP3.41
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(dimethylamino)-2-methoxy-1-(5-nitro-2-phenylmethoxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-1-(dimethylamino)-3-oxo-3-(2-phenylmethoxyphenyl)prop-1-en-2-yl]oxybenzonitrile
CID 175956515
methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate
CID 91681746
2-methoxy-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-nitrobenzamide
CID 126264618
1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline
CID 159845208
4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene
CID 4985783
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048
methyl 2-[(2-chlorophenyl)methoxy]-5-nitrobenzoate
CID 91681745
4-nitro-1-phenoxy-2-phenylmethoxybenzene
CID 139434061
N-(2-methoxy-5-nitrophenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 1191358
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 5008121
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 135472388

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-methoxy-1-(5-nitro-2-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-2-methoxy-1-(5-nitro-2-phenylmethoxyphenyl)prop-2-en-1-one (CID 68850468) is 3-(dimethylamino)-2-methoxy-1-(5-nitro-2-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-2-methoxy-1-(5-nitro-2-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-2-methoxy-1-(5-nitro-2-phenylmethoxyphenyl)prop-2-en-1-one is COC(=CN(C)C)C(=O)c1cc([N+](=O)[O-])ccc1OCc1ccccc1.
What is the InChIKey of 3-(dimethylamino)-2-methoxy-1-(5-nitro-2-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is YRMYGIJAYKHVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-20(2)12-18(25-3)19(22)16-11-15(21(23)24)9-10-17(16)26-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3.
What are the key properties of 3-(dimethylamino)-2-methoxy-1-(5-nitro-2-phenylmethoxyphenyl)prop-2-en-1-one?
3-(dimethylamino)-2-methoxy-1-(5-nitro-2-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 356.38 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-methoxy-1-(5-nitro-2-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 68850468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).