(E)-3-(3,4-dichlorophenyl)-N-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]butyl]prop-2-enamide

C22H20Cl4N2O2 — CID 6063194

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H20Cl4N2O2/c23-17-7-3-15(13-19(17)25)5-9-21(29)27-11-1-2-12-28-22(30)10-6-16-4-8-18(24)20(26)14-16/h3-10,13-14H,1-2,11-12H2,(H,27,29)(H,28,30)/b9-5+,10-6+
InChIKeyZMXCVSCGVWRDTJ-NXZHAISVSA-N
MW486.23 g/mol
LogP6.04
Rot. Bonds9

About (E)-3-(3,4-dichlorophenyl)-N-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]butyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]butyl]prop-2-enamide (PubChem CID 6063194) has the molecular formula C22H20Cl4N2O2 and a molecular weight of 486.23 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]butyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
PubChem CID6063194
Molecular FormulaC22H20Cl4N2O2
Molecular Weight486.23 g/mol
Exact Mass484.03
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H20Cl4N2O2/c23-17-7-3-15(13-19(17)25)5-9-21(29)27-11-1-2-12-28-22(30)10-6-16-4-8-18(24)20(26)14-16/h3-10,13-14H,1-2,11-12H2,(H,27,29)(H,28,30)/b9-5+,10-6+
InChIKeyZMXCVSCGVWRDTJ-NXZHAISVSA-N
XLogP6.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.23
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]butyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]butyl]prop-2-enamide (CID 6063194) is (E)-3-(3,4-dichlorophenyl)-N-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]butyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]butyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]butyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]butyl]prop-2-enamide?
The InChIKey is ZMXCVSCGVWRDTJ-NXZHAISVSA-N. The full InChI is InChI=1S/C22H20Cl4N2O2/c23-17-7-3-15(13-19(17)25)5-9-21(29)27-11-1-2-12-28-22(30)10-6-16-4-8-18(24)20(26)14-16/h3-10,13-14H,1-2,11-12H2,(H,27,29)(H,28,30)/b9-5+,10-6+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]butyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]butyl]prop-2-enamide has a molecular weight of 486.23 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]butyl]prop-2-enamide is sourced from PubChem (CID 6063194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).