(E)-3-(3,4-dichlorophenyl)-N-[8-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]octyl]prop-2-enamide

C26H28Cl4N2O2 — CID 6074176

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[8-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]octyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCCCCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H28Cl4N2O2/c27-21-11-7-19(17-23(21)29)9-13-25(33)31-15-5-3-1-2-4-6-16-32-26(34)14-10-20-8-12-22(28)24(30)18-20/h7-14,17-18H,1-6,15-16H2,(H,31,33)(H,32,34)/b13-9+,14-10+
InChIKeyMAGUVILCMULXQS-UTLPMFLDSA-N
MW542.33 g/mol
LogP7.60
Rot. Bonds13

About (E)-3-(3,4-dichlorophenyl)-N-[8-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]octyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[8-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]octyl]prop-2-enamide (PubChem CID 6074176) has the molecular formula C26H28Cl4N2O2 and a molecular weight of 542.33 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[8-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]octyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[8-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]octyl]prop-2-enamide
PubChem CID6074176
Molecular FormulaC26H28Cl4N2O2
Molecular Weight542.33 g/mol
Exact Mass540.09
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[8-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]octyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCCCCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H28Cl4N2O2/c27-21-11-7-19(17-23(21)29)9-13-25(33)31-15-5-3-1-2-4-6-16-32-26(34)14-10-20-8-12-22(28)24(30)18-20/h7-14,17-18H,1-6,15-16H2,(H,31,33)(H,32,34)/b13-9+,14-10+
InChIKeyMAGUVILCMULXQS-UTLPMFLDSA-N
XLogP7.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.33
LogP ≤ 57.60
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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Related Compounds

(E)-N-benzyl-3-(3-chlorophenyl)prop-2-enamide
CID 2598217
(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
CID 5388807
5-[2-(3,4-Dichloro-phenyl)-ethylamino]-1-(3-methyl-but-2-enyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10453927
(E)-1-(4-((4-(4-chlorophenyl)piperidin-1-yl)methyl)piperidin-1-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 25033361
N-[3-(3,4-dichlorophenyl)propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide
CID 90342616
N-[3-(benzylmethylamino)propyl]-3,4-dichlorobenzamide
CID 118607364
5-[2-(3,4-Dichloro-phenyl)-ethylamino]-1-propyl-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10022599
2-(3-benzylamino-2-oxo-1,2-dihydropyridin-1-yl)-N-(3,4-dichlorobenzyl)acetamide
CID 44241632
(2E)-3-(4-chlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 692389
3-(2-chlorophenyl)-N-(2-phenylethyl)acrylamide
CID 700599
3-(3-chlorophenyl)-N-(2-phenylethyl)acrylamide
CID 898152
3-(4-chlorophenyl)-N-(1-methyl-2-phenylethyl)acrylamide
CID 5730637

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[8-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]octyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[8-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]octyl]prop-2-enamide (CID 6074176) is (E)-3-(3,4-dichlorophenyl)-N-[8-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]octyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[8-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]octyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[8-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]octyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCCCCNC(=O)/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[8-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]octyl]prop-2-enamide?
The InChIKey is MAGUVILCMULXQS-UTLPMFLDSA-N. The full InChI is InChI=1S/C26H28Cl4N2O2/c27-21-11-7-19(17-23(21)29)9-13-25(33)31-15-5-3-1-2-4-6-16-32-26(34)14-10-20-8-12-22(28)24(30)18-20/h7-14,17-18H,1-6,15-16H2,(H,31,33)(H,32,34)/b13-9+,14-10+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[8-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]octyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[8-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]octyl]prop-2-enamide has a molecular weight of 542.33 g/mol, XLogP of 7.60, 13 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-[8-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]octyl]prop-2-enamide is sourced from PubChem (CID 6074176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).