(E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide

C25H28Cl2N2O2 — CID 6167041

IUPAC(E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1)NCCCCCCCNC(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C25H28Cl2N2O2/c26-22-10-6-8-20(18-22)12-14-24(30)28-16-4-2-1-3-5-17-29-25(31)15-13-21-9-7-11-23(27)19-21/h6-15,18-19H,1-5,16-17H2,(H,28,30)(H,29,31)/b14-12+,15-13+
InChIKeyOZMCSJRAGFGQDI-QUMQEAAQSA-N
MW459.42 g/mol
LogP5.90
Rot. Bonds12

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

(E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide (PubChem CID 6167041) has the molecular formula C25H28Cl2N2O2 and a molecular weight of 459.42 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide
PubChem CID6167041
Molecular FormulaC25H28Cl2N2O2
Molecular Weight459.42 g/mol
Exact Mass458.15
IUPAC Name(E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1)NCCCCCCCNC(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C25H28Cl2N2O2/c26-22-10-6-8-20(18-22)12-14-24(30)28-16-4-2-1-3-5-17-29-25(31)15-13-21-9-7-11-23(27)19-21/h6-15,18-19H,1-5,16-17H2,(H,28,30)(H,29,31)/b14-12+,15-13+
InChIKeyOZMCSJRAGFGQDI-QUMQEAAQSA-N
XLogP5.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 55.90
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

4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoic acid
CID 74868291
3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 3586028
ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate
CID 76872175
(E)-3-(3-chlorophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide
CID 115636575
(E)-3-(3-chlorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 9482873
2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]ethoxy]acetic acid
CID 79457995
3-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 896013
(E)-3-(3-chlorophenyl)-N-(2-piperidin-1-ylethyl)prop-2-enamide
CID 47209384
(E)-3-(3-chlorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418514
3-chloro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
CID 108571411
6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 43238449
3-(3-chlorophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77021946

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide (CID 6167041) is (E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide is O=C(/C=C/c1cccc(Cl)c1)NCCCCCCCNC(=O)/C=C/c1cccc(Cl)c1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide?
The InChIKey is OZMCSJRAGFGQDI-QUMQEAAQSA-N. The full InChI is InChI=1S/C25H28Cl2N2O2/c26-22-10-6-8-20(18-22)12-14-24(30)28-16-4-2-1-3-5-17-29-25(31)15-13-21-9-7-11-23(27)19-21/h6-15,18-19H,1-5,16-17H2,(H,28,30)(H,29,31)/b14-12+,15-13+.
What are the key properties of (E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide?
(E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide has a molecular weight of 459.42 g/mol, XLogP of 5.90, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide is sourced from PubChem (CID 6167041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).