(E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide

C18H12Cl2N4O5 — CID 126229036

IUPAC(E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(Cl)c(OCC(N)=O)c(Cl)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H12Cl2N4O5/c19-14-5-10(6-15(20)17(14)29-9-16(22)25)4-11(8-21)18(26)23-12-2-1-3-13(7-12)24(27)28/h1-7H,9H2,(H2,22,25)(H,23,26)/b11-4+
InChIKeyFAPJAXHCTZMURM-NYYWCZLTSA-N
MW435.22 g/mol
LogP3.31
Rot. Bonds7

About (E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide

(E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 126229036) has the molecular formula C18H12Cl2N4O5 and a molecular weight of 435.22 g/mol. Its IUPAC name is (E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
PubChem CID126229036
Molecular FormulaC18H12Cl2N4O5
Molecular Weight435.22 g/mol
Exact Mass434.02
IUPAC Name(E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(Cl)c(OCC(N)=O)c(Cl)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H12Cl2N4O5/c19-14-5-10(6-15(20)17(14)29-9-16(22)25)4-11(8-21)18(26)23-12-2-1-3-13(7-12)24(27)28/h1-7H,9H2,(H2,22,25)(H,23,26)/b11-4+
InChIKeyFAPJAXHCTZMURM-NYYWCZLTSA-N
XLogP3.31
TPSA148.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.22
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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

(Z)-3-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126275555
(E)-2-cyano-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126048352
(Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126272541
(Z)-2-cyano-3-[3,5-dichloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126255685
(E)-3-[2-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126233396
(E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 126051792
(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126092221
(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126088398
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126225701
(Z)-3-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126274502
(E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1271874
(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126261637

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (CID 126229036) is (E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is N#C/C(=C\c1cc(Cl)c(OCC(N)=O)c(Cl)c1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is FAPJAXHCTZMURM-NYYWCZLTSA-N. The full InChI is InChI=1S/C18H12Cl2N4O5/c19-14-5-10(6-15(20)17(14)29-9-16(22)25)4-11(8-21)18(26)23-12-2-1-3-13(7-12)24(27)28/h1-7H,9H2,(H2,22,25)(H,23,26)/b11-4+.
What are the key properties of (E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
(E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 435.22 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 126229036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).