[4-[(3-anilino-2-cyanoprop-2-enoyl)oxymethyl]cyclohexyl]methyl 3-anilino-2-cyanoprop-2-enoate

C28H28N4O4 — CID 154734533

IUPAC[4-[(3-anilino-2-cyanoprop-2-enoyl)oxymethyl]cyclohexyl]methyl 3-anilino-2-cyanoprop-2-enoate
SMILESN#CC(=CNc1ccccc1)C(=O)OCC1CCC(COC(=O)C(C#N)=CNc2ccccc2)CC1
InChIInChI=1S/C28H28N4O4/c29-15-23(17-31-25-7-3-1-4-8-25)27(33)35-19-21-11-13-22(14-12-21)20-36-28(34)24(16-30)18-32-26-9-5-2-6-10-26/h1-10,17-18,21-22,31-32H,11-14,19-20H2
InChIKeyDWWJUMHSTRIKBU-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.92
Rot. Bonds10

About [4-[(3-anilino-2-cyanoprop-2-enoyl)oxymethyl]cyclohexyl]methyl 3-anilino-2-cyanoprop-2-enoate

[4-[(3-anilino-2-cyanoprop-2-enoyl)oxymethyl]cyclohexyl]methyl 3-anilino-2-cyanoprop-2-enoate (PubChem CID 154734533) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is [4-[(3-anilino-2-cyanoprop-2-enoyl)oxymethyl]cyclohexyl]methyl 3-anilino-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name[4-[(3-anilino-2-cyanoprop-2-enoyl)oxymethyl]cyclohexyl]methyl 3-anilino-2-cyanoprop-2-enoate
PubChem CID154734533
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name[4-[(3-anilino-2-cyanoprop-2-enoyl)oxymethyl]cyclohexyl]methyl 3-anilino-2-cyanoprop-2-enoate
SMILESN#CC(=CNc1ccccc1)C(=O)OCC1CCC(COC(=O)C(C#N)=CNc2ccccc2)CC1
InChIInChI=1S/C28H28N4O4/c29-15-23(17-31-25-7-3-1-4-8-25)27(33)35-19-21-11-13-22(14-12-21)20-36-28(34)24(16-30)18-32-26-9-5-2-6-10-26/h1-10,17-18,21-22,31-32H,11-14,19-20H2
InChIKeyDWWJUMHSTRIKBU-UHFFFAOYSA-N
XLogP4.92
TPSA124.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-anilino-2-cyanoprop-2-enoyl)oxymethyl]cyclohexyl]methyl 3-anilino-2-cyanoprop-2-enoate?
The IUPAC name of [4-[(3-anilino-2-cyanoprop-2-enoyl)oxymethyl]cyclohexyl]methyl 3-anilino-2-cyanoprop-2-enoate (CID 154734533) is [4-[(3-anilino-2-cyanoprop-2-enoyl)oxymethyl]cyclohexyl]methyl 3-anilino-2-cyanoprop-2-enoate.
What is the SMILES notation for [4-[(3-anilino-2-cyanoprop-2-enoyl)oxymethyl]cyclohexyl]methyl 3-anilino-2-cyanoprop-2-enoate?
The canonical SMILES for [4-[(3-anilino-2-cyanoprop-2-enoyl)oxymethyl]cyclohexyl]methyl 3-anilino-2-cyanoprop-2-enoate is N#CC(=CNc1ccccc1)C(=O)OCC1CCC(COC(=O)C(C#N)=CNc2ccccc2)CC1.
What is the InChIKey of [4-[(3-anilino-2-cyanoprop-2-enoyl)oxymethyl]cyclohexyl]methyl 3-anilino-2-cyanoprop-2-enoate?
The InChIKey is DWWJUMHSTRIKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c29-15-23(17-31-25-7-3-1-4-8-25)27(33)35-19-21-11-13-22(14-12-21)20-36-28(34)24(16-30)18-32-26-9-5-2-6-10-26/h1-10,17-18,21-22,31-32H,11-14,19-20H2.
What are the key properties of [4-[(3-anilino-2-cyanoprop-2-enoyl)oxymethyl]cyclohexyl]methyl 3-anilino-2-cyanoprop-2-enoate?
[4-[(3-anilino-2-cyanoprop-2-enoyl)oxymethyl]cyclohexyl]methyl 3-anilino-2-cyanoprop-2-enoate has a molecular weight of 484.56 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-anilino-2-cyanoprop-2-enoyl)oxymethyl]cyclohexyl]methyl 3-anilino-2-cyanoprop-2-enoate is sourced from PubChem (CID 154734533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).