3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide

C19H19ClN2O5 — CID 75842197

IUPAC3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
SMILESCCOc1c(Cl)cc(C=CC(=O)NCc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C19H19ClN2O5/c1-3-27-19-16(20)10-14(11-17(19)26-2)6-9-18(23)21-12-13-4-7-15(8-5-13)22(24)25/h4-11H,3,12H2,1-2H3,(H,21,23)
InChIKeyBGAKPGRCIMQEQC-UHFFFAOYSA-N
MW390.82 g/mol
LogP3.99
Rot. Bonds8

About 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide

3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide (PubChem CID 75842197) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
PubChem CID75842197
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC Name3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
SMILESCCOc1c(Cl)cc(C=CC(=O)NCc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C19H19ClN2O5/c1-3-27-19-16(20)10-14(11-17(19)26-2)6-9-18(23)21-12-13-4-7-15(8-5-13)22(24)25/h4-11H,3,12H2,1-2H3,(H,21,23)
InChIKeyBGAKPGRCIMQEQC-UHFFFAOYSA-N
XLogP3.99
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 53.99
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-(4-ethoxy-3-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842189
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
CID 9308852
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 4820287
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(2-nitroanilino)ethyl]prop-2-enamide
CID 55408654
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 76860857
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17070188
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 26695431
(E)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-methylphenyl)prop-2-enamide
CID 60533292
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
CID 34557638
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide
CID 60532410
N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629549
4-[[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 55611857

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide?
The IUPAC name of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide (CID 75842197) is 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide?
The canonical SMILES for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide is CCOc1c(Cl)cc(C=CC(=O)NCc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide?
The InChIKey is BGAKPGRCIMQEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c1-3-27-19-16(20)10-14(11-17(19)26-2)6-9-18(23)21-12-13-4-7-15(8-5-13)22(24)25/h4-11H,3,12H2,1-2H3,(H,21,23).
What are the key properties of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide?
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide has a molecular weight of 390.82 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 75842197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).