(E)-3-(3,4-dichlorophenyl)-N-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]prop-2-enamide

C23H22Cl4N2O2 — CID 25141413

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H22Cl4N2O2/c24-18-8-4-16(14-20(18)26)6-10-22(30)28-12-2-1-3-13-29-23(31)11-7-17-5-9-19(25)21(27)15-17/h4-11,14-15H,1-3,12-13H2,(H,28,30)(H,29,31)/b10-6+,11-7+
InChIKeyPZSIAABVIUXCSZ-JMQWPVDRSA-N
MW500.25 g/mol
LogP6.43
Rot. Bonds10

About (E)-3-(3,4-dichlorophenyl)-N-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]prop-2-enamide (PubChem CID 25141413) has the molecular formula C23H22Cl4N2O2 and a molecular weight of 500.25 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]prop-2-enamide
PubChem CID25141413
Molecular FormulaC23H22Cl4N2O2
Molecular Weight500.25 g/mol
Exact Mass498.04
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H22Cl4N2O2/c24-18-8-4-16(14-20(18)26)6-10-22(30)28-12-2-1-3-13-29-23(31)11-7-17-5-9-19(25)21(27)15-17/h4-11,14-15H,1-3,12-13H2,(H,28,30)(H,29,31)/b10-6+,11-7+
InChIKeyPZSIAABVIUXCSZ-JMQWPVDRSA-N
XLogP6.43
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.25
LogP ≤ 56.43
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-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]prop-2-enamide (CID 25141413) is (E)-3-(3,4-dichlorophenyl)-N-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]prop-2-enamide?
The InChIKey is PZSIAABVIUXCSZ-JMQWPVDRSA-N. The full InChI is InChI=1S/C23H22Cl4N2O2/c24-18-8-4-16(14-20(18)26)6-10-22(30)28-12-2-1-3-13-29-23(31)11-7-17-5-9-19(25)21(27)15-17/h4-11,14-15H,1-3,12-13H2,(H,28,30)(H,29,31)/b10-6+,11-7+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]prop-2-enamide has a molecular weight of 500.25 g/mol, XLogP of 6.43, 10 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-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]prop-2-enamide is sourced from PubChem (CID 25141413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).