(E)-3-(3,4-dichlorophenyl)-N-[7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide

C25H26Cl4N2O2 — CID 6113775

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCCCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H26Cl4N2O2/c26-20-10-6-18(16-22(20)28)8-12-24(32)30-14-4-2-1-3-5-15-31-25(33)13-9-19-7-11-21(27)23(29)17-19/h6-13,16-17H,1-5,14-15H2,(H,30,32)(H,31,33)/b12-8+,13-9+
InChIKeyIHCYEHCZFUDJBS-QHKWOANTSA-N
MW528.31 g/mol
LogP7.21
Rot. Bonds12

About (E)-3-(3,4-dichlorophenyl)-N-[7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide (PubChem CID 6113775) has the molecular formula C25H26Cl4N2O2 and a molecular weight of 528.31 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide
PubChem CID6113775
Molecular FormulaC25H26Cl4N2O2
Molecular Weight528.31 g/mol
Exact Mass526.07
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCCCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H26Cl4N2O2/c26-20-10-6-18(16-22(20)28)8-12-24(32)30-14-4-2-1-3-5-15-31-25(33)13-9-19-7-11-21(27)23(29)17-19/h6-13,16-17H,1-5,14-15H2,(H,30,32)(H,31,33)/b12-8+,13-9+
InChIKeyIHCYEHCZFUDJBS-QHKWOANTSA-N
XLogP7.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.31
LogP ≤ 57.21
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-[7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide (CID 6113775) is (E)-3-(3,4-dichlorophenyl)-N-[7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCCCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide?
The InChIKey is IHCYEHCZFUDJBS-QHKWOANTSA-N. The full InChI is InChI=1S/C25H26Cl4N2O2/c26-20-10-6-18(16-22(20)28)8-12-24(32)30-14-4-2-1-3-5-15-31-25(33)13-9-19-7-11-21(27)23(29)17-19/h6-13,16-17H,1-5,14-15H2,(H,30,32)(H,31,33)/b12-8+,13-9+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide has a molecular weight of 528.31 g/mol, XLogP of 7.21, 12 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-[7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide is sourced from PubChem (CID 6113775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).