3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide

C17H16N2O5 — CID 3475022

IUPAC3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C17H16N2O5/c1-23-15-9-3-12(11-16(15)24-2)4-10-17(20)18-13-5-7-14(8-6-13)19(21)22/h3-11H,1-2H3,(H,18,20)
InChIKeyYDUPLMBQFJBUFN-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.26
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide (PubChem CID 3475022) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
PubChem CID3475022
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C17H16N2O5/c1-23-15-9-3-12(11-16(15)24-2)4-10-17(20)18-13-5-7-14(8-6-13)19(21)22/h3-11H,1-2H3,(H,18,20)
InChIKeyYDUPLMBQFJBUFN-UHFFFAOYSA-N
XLogP3.26
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 5230620
(E)-3-(3-methoxy-4-pentoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 19165851
[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl nitrate
CID 11222061
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966283
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
(E)-N-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 7914176
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 26561960
3-(3,4-dimethoxyphenyl)-N-[4-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 1179409
(E)-N-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17101982
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2330150
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide (CID 3475022) is 3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide is COc1ccc(C=CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide?
The InChIKey is YDUPLMBQFJBUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-23-15-9-3-12(11-16(15)24-2)4-10-17(20)18-13-5-7-14(8-6-13)19(21)22/h3-11H,1-2H3,(H,18,20).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide has a molecular weight of 328.32 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3475022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).