(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-6-nitrophenyl)prop-2-enamide

C24H22N2O5 — CID 51058232

IUPAC(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-6-nitrophenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2c(C)cccc2[N+](=O)[O-])ccc1OCc1ccccc1
InChIInChI=1S/C24H22N2O5/c1-17-7-6-10-20(26(28)29)24(17)25-23(27)14-12-18-11-13-21(22(15-18)30-2)31-16-19-8-4-3-5-9-19/h3-15H,16H2,1-2H3,(H,25,27)/b14-12+
InChIKeyNWRDYTJKJTWMIM-WYMLVPIESA-N
MW418.45 g/mol
LogP5.14
Rot. Bonds8

About (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-6-nitrophenyl)prop-2-enamide

(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-6-nitrophenyl)prop-2-enamide (PubChem CID 51058232) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-6-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-6-nitrophenyl)prop-2-enamide
PubChem CID51058232
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-6-nitrophenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2c(C)cccc2[N+](=O)[O-])ccc1OCc1ccccc1
InChIInChI=1S/C24H22N2O5/c1-17-7-6-10-20(26(28)29)24(17)25-23(27)14-12-18-11-13-21(22(15-18)30-2)31-16-19-8-4-3-5-9-19/h3-15H,16H2,1-2H3,(H,25,27)/b14-12+
InChIKeyNWRDYTJKJTWMIM-WYMLVPIESA-N
XLogP5.14
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.14
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

(E)-N-(2,6-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188946
N-(2-chloro-4,6-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 4611479
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
(E)-N-(4-ethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188948
(E)-N-[4-(dimethylamino)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1190683
3-(3-methoxy-4-phenylmethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4287739
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1180262
N-(2,6-dimethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 3591319
(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide
CID 6005799
3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enehydrazide
CID 131849552
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
(E)-N-cyclopentyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 51058234

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-6-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-6-nitrophenyl)prop-2-enamide (CID 51058232) is (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-6-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-6-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-6-nitrophenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2c(C)cccc2[N+](=O)[O-])ccc1OCc1ccccc1.
What is the InChIKey of (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-6-nitrophenyl)prop-2-enamide?
The InChIKey is NWRDYTJKJTWMIM-WYMLVPIESA-N. The full InChI is InChI=1S/C24H22N2O5/c1-17-7-6-10-20(26(28)29)24(17)25-23(27)14-12-18-11-13-21(22(15-18)30-2)31-16-19-8-4-3-5-9-19/h3-15H,16H2,1-2H3,(H,25,27)/b14-12+.
What are the key properties of (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-6-nitrophenyl)prop-2-enamide?
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-6-nitrophenyl)prop-2-enamide has a molecular weight of 418.45 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-6-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 51058232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).