(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one

C27H32N2O4 — CID 17228057

IUPAC(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)N2CCCN(C(=O)/C=C/c3ccc(OCC)cc3)CC2)cc1
InChIInChI=1S/C27H32N2O4/c1-3-32-24-12-6-22(7-13-24)10-16-26(30)28-18-5-19-29(21-20-28)27(31)17-11-23-8-14-25(15-9-23)33-4-2/h6-17H,3-5,18-21H2,1-2H3/b16-10+,17-11+
InChIKeyVZYFLZMZGFEFLI-OTYYAQKOSA-N
MW448.56 g/mol
LogP4.27
Rot. Bonds8

About (E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one

(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 17228057) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID17228057
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)N2CCCN(C(=O)/C=C/c3ccc(OCC)cc3)CC2)cc1
InChIInChI=1S/C27H32N2O4/c1-3-32-24-12-6-22(7-13-24)10-16-26(30)28-18-5-19-29(21-20-28)27(31)17-11-23-8-14-25(15-9-23)33-4-2/h6-17H,3-5,18-21H2,1-2H3/b16-10+,17-11+
InChIKeyVZYFLZMZGFEFLI-OTYYAQKOSA-N
XLogP4.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
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3-(4-ethoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]prop-2-en-1-one
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1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
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3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one (CID 17228057) is (E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one is CCOc1ccc(/C=C/C(=O)N2CCCN(C(=O)/C=C/c3ccc(OCC)cc3)CC2)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is VZYFLZMZGFEFLI-OTYYAQKOSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-3-32-24-12-6-22(7-13-24)10-16-26(30)28-18-5-19-29(21-20-28)27(31)17-11-23-8-14-25(15-9-23)33-4-2/h6-17H,3-5,18-21H2,1-2H3/b16-10+,17-11+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one?
(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 448.56 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 17228057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).