(E)-3-(3-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide

C19H20N2O6 — CID 7583236

IUPAC(E)-3-(3-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O6/c1-25-16-11-18(27-3)17(26-2)10-14(16)12-20-19(22)8-7-13-5-4-6-15(9-13)21(23)24/h4-11H,12H2,1-3H3,(H,20,22)/b8-7+
InChIKeyAWKMUHMUTZLISU-BQYQJAHWSA-N
MW372.38 g/mol
LogP2.95
Rot. Bonds8

About (E)-3-(3-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide

(E)-3-(3-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide (PubChem CID 7583236) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide
PubChem CID7583236
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name(E)-3-(3-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O6/c1-25-16-11-18(27-3)17(26-2)10-14(16)12-20-19(22)8-7-13-5-4-6-15(9-13)21(23)24/h4-11H,12H2,1-3H3,(H,20,22)/b8-7+
InChIKeyAWKMUHMUTZLISU-BQYQJAHWSA-N
XLogP2.95
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069
(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
CID 27896773
(E)-N'-[2-(2-methoxyphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide
CID 7943372
(E)-3-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 43008648
N-methyl-4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 134007409
(Z)-N-(2,4-dimethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2268412
(E)-N-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17101982
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17070188
(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2283739
(E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide
CID 115979788
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide
CID 103772913

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide (CID 7583236) is (E)-3-(3-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide is COc1cc(OC)c(OC)cc1CNC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide?
The InChIKey is AWKMUHMUTZLISU-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-25-16-11-18(27-3)17(26-2)10-14(16)12-20-19(22)8-7-13-5-4-6-15(9-13)21(23)24/h4-11H,12H2,1-3H3,(H,20,22)/b8-7+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide?
(E)-3-(3-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide has a molecular weight of 372.38 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 7583236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).