(E)-2-(3,4-dichlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]pent-2-enamide

C22H25Cl2NO3 — CID 58819042

IUPAC(E)-2-(3,4-dichlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]pent-2-enamide
SMILESCC/C=C(/C(=O)NCCc1ccc(OCC)c(OC)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H25Cl2NO3/c1-4-6-17(16-8-9-18(23)19(24)14-16)22(26)25-12-11-15-7-10-20(28-5-2)21(13-15)27-3/h6-10,13-14H,4-5,11-12H2,1-3H3,(H,25,26)/b17-6+
InChIKeyUBOPQMMMYFPXHU-UBKPWBPPSA-N
MW422.35 g/mol
LogP5.55
Rot. Bonds9

About (E)-2-(3,4-dichlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]pent-2-enamide

(E)-2-(3,4-dichlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]pent-2-enamide (PubChem CID 58819042) has the molecular formula C22H25Cl2NO3 and a molecular weight of 422.35 g/mol. Its IUPAC name is (E)-2-(3,4-dichlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]pent-2-enamide.

Molecular Properties

Compound Name(E)-2-(3,4-dichlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]pent-2-enamide
PubChem CID58819042
Molecular FormulaC22H25Cl2NO3
Molecular Weight422.35 g/mol
Exact Mass421.12
IUPAC Name(E)-2-(3,4-dichlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]pent-2-enamide
SMILESCC/C=C(/C(=O)NCCc1ccc(OCC)c(OC)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H25Cl2NO3/c1-4-6-17(16-8-9-18(23)19(24)14-16)22(26)25-12-11-15-7-10-20(28-5-2)21(13-15)27-3/h6-10,13-14H,4-5,11-12H2,1-3H3,(H,25,26)/b17-6+
InChIKeyUBOPQMMMYFPXHU-UBKPWBPPSA-N
XLogP5.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.35
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dichlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-hydroxyacetamide
CID 54368713
3,3-dichloro-2-(4-chlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]prop-2-enamide
CID 59105437
2-(4-chlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-methoxyiminoacetamide
CID 73193276
(2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide
CID 18405783
1-(3-chloropropyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea
CID 108891565
N'-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 2250005
(2E)-2-(3,4-dichlorophenyl)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]-2-methylsulfanyliminoacetamide
CID 18405779
2-(3,4-dichlorophenoxy)-N-[(4-ethoxy-3-methoxyphenyl)methyl]acetamide
CID 55660605
N'-[2-(3,4-dichlorophenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanediamide
CID 19860206
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221763
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea
CID 108877150
methyl 3-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]propanoate
CID 108891767

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3,4-dichlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]pent-2-enamide?
The IUPAC name of (E)-2-(3,4-dichlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]pent-2-enamide (CID 58819042) is (E)-2-(3,4-dichlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]pent-2-enamide.
What is the SMILES notation for (E)-2-(3,4-dichlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]pent-2-enamide?
The canonical SMILES for (E)-2-(3,4-dichlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]pent-2-enamide is CC/C=C(/C(=O)NCCc1ccc(OCC)c(OC)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-2-(3,4-dichlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]pent-2-enamide?
The InChIKey is UBOPQMMMYFPXHU-UBKPWBPPSA-N. The full InChI is InChI=1S/C22H25Cl2NO3/c1-4-6-17(16-8-9-18(23)19(24)14-16)22(26)25-12-11-15-7-10-20(28-5-2)21(13-15)27-3/h6-10,13-14H,4-5,11-12H2,1-3H3,(H,25,26)/b17-6+.
What are the key properties of (E)-2-(3,4-dichlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]pent-2-enamide?
(E)-2-(3,4-dichlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]pent-2-enamide has a molecular weight of 422.35 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3,4-dichlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]pent-2-enamide is sourced from PubChem (CID 58819042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).