(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide

C17H15ClN2O5 — CID 51057586

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccccc2[N+](=O)[O-])cc(Cl)c1OC
InChIInChI=1S/C17H15ClN2O5/c1-24-15-10-11(9-12(18)17(15)25-2)7-8-16(21)19-13-5-3-4-6-14(13)20(22)23/h3-10H,1-2H3,(H,19,21)/b8-7+
InChIKeyUANOVBHJSHXCSG-BQYQJAHWSA-N
MW362.77 g/mol
LogP3.92
Rot. Bonds6

About (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide (PubChem CID 51057586) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
PubChem CID51057586
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccccc2[N+](=O)[O-])cc(Cl)c1OC
InChIInChI=1S/C17H15ClN2O5/c1-24-15-10-11(9-12(18)17(15)25-2)7-8-16(21)19-13-5-3-4-6-14(13)20(22)23/h3-10H,1-2H3,(H,19,21)/b8-7+
InChIKeyUANOVBHJSHXCSG-BQYQJAHWSA-N
XLogP3.92
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.92
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)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359904
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(3-chloro-2-fluorophenyl)prop-2-enamide
CID 9146394
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(2-nitroanilino)ethyl]prop-2-enamide
CID 55408654
(Z)-N-(2-nitrophenyl)-3-[4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]phenyl]prop-2-enamide
CID 66893186
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 9438970
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 9098331
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide
CID 9097467
(E)-3-(3-methoxy-4-nitrophenyl)-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135360292
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide
CID 9396854
(E)-N-[5-methoxy-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 135360031
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 26208549
(E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[3-hydroxy-2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359833

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide (CID 51057586) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccccc2[N+](=O)[O-])cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide?
The InChIKey is UANOVBHJSHXCSG-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-24-15-10-11(9-12(18)17(15)25-2)7-8-16(21)19-13-5-3-4-6-14(13)20(22)23/h3-10H,1-2H3,(H,19,21)/b8-7+.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide has a molecular weight of 362.77 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 51057586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).