(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide

C17H14Cl2N2O5 — CID 6147507

IUPAC(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2cc(Cl)cc(Cl)c2OC)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14Cl2N2O5/c1-25-12-4-5-14(15(9-12)21(23)24)20-16(22)6-3-10-7-11(18)8-13(19)17(10)26-2/h3-9H,1-2H3,(H,20,22)/b6-3+
InChIKeyWOMWRDFFGPHHRZ-ZZXKWVIFSA-N
MW397.21 g/mol
LogP4.57
Rot. Bonds6

About (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide

(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide (PubChem CID 6147507) has the molecular formula C17H14Cl2N2O5 and a molecular weight of 397.21 g/mol. Its IUPAC name is (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide
PubChem CID6147507
Molecular FormulaC17H14Cl2N2O5
Molecular Weight397.21 g/mol
Exact Mass396.03
IUPAC Name(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2cc(Cl)cc(Cl)c2OC)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14Cl2N2O5/c1-25-12-4-5-14(15(9-12)21(23)24)20-16(22)6-3-10-7-11(18)8-13(19)17(10)26-2/h3-9H,1-2H3,(H,20,22)/b6-3+
InChIKeyWOMWRDFFGPHHRZ-ZZXKWVIFSA-N
XLogP4.57
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.21
LogP ≤ 54.57
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-(3,5-dichloro-2-methoxyphenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 4004961
N-(4-methoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 2931371
N-(5-chloro-2-methoxyphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1421848
(E)-N-(4-bromo-2-methylphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1397404
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(5-methoxy-2-morpholin-4-ylphenyl)prop-2-enamide
CID 17358373
N-(4-methoxy-2-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3410037
methyl 2-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]benzoate
CID 4203326
(E)-N-(4-methoxy-2-nitrophenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108805071
5-methoxy-N-methyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide
CID 72684550
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 51057586
2-hydroxyimino-N-(4-methoxy-2-nitrophenyl)acetamide
CID 23255692
3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-methoxy-2-nitrophenyl)prop-2-enamide
CID 4680460

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide (CID 6147507) is (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide is COc1ccc(NC(=O)/C=C/c2cc(Cl)cc(Cl)c2OC)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide?
The InChIKey is WOMWRDFFGPHHRZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H14Cl2N2O5/c1-25-12-4-5-14(15(9-12)21(23)24)20-16(22)6-3-10-7-11(18)8-13(19)17(10)26-2/h3-9H,1-2H3,(H,20,22)/b6-3+.
What are the key properties of (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide?
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide has a molecular weight of 397.21 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6147507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).