3-(4-hydroxyphenyl)-2-[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholine-4-carbonyl]prop-2-enenitrile

C26H28N2O6 — CID 4983266

IUPAC3-(4-hydroxyphenyl)-2-[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholine-4-carbonyl]prop-2-enenitrile
SMILESCOc1cc(CCC(C)=O)ccc1OCC1CN(C(=O)C(C#N)=Cc2ccc(O)cc2)CCO1
InChIInChI=1S/C26H28N2O6/c1-18(29)3-4-20-7-10-24(25(14-20)32-2)34-17-23-16-28(11-12-33-23)26(31)21(15-27)13-19-5-8-22(30)9-6-19/h5-10,13-14,23,30H,3-4,11-12,16-17H2,1-2H3
InChIKeyLMHSYBITIGZZPS-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.14
Rot. Bonds9

About 3-(4-hydroxyphenyl)-2-[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholine-4-carbonyl]prop-2-enenitrile

3-(4-hydroxyphenyl)-2-[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholine-4-carbonyl]prop-2-enenitrile (PubChem CID 4983266) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholine-4-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholine-4-carbonyl]prop-2-enenitrile
PubChem CID4983266
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name3-(4-hydroxyphenyl)-2-[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholine-4-carbonyl]prop-2-enenitrile
SMILESCOc1cc(CCC(C)=O)ccc1OCC1CN(C(=O)C(C#N)=Cc2ccc(O)cc2)CCO1
InChIInChI=1S/C26H28N2O6/c1-18(29)3-4-20-7-10-24(25(14-20)32-2)34-17-23-16-28(11-12-33-23)26(31)21(15-27)13-19-5-8-22(30)9-6-19/h5-10,13-14,23,30H,3-4,11-12,16-17H2,1-2H3
InChIKeyLMHSYBITIGZZPS-UHFFFAOYSA-N
XLogP3.14
TPSA109.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-(4-hydroxyphenyl)-2-[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholine-4-carbonyl]prop-2-enenitrile?
The IUPAC name of 3-(4-hydroxyphenyl)-2-[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholine-4-carbonyl]prop-2-enenitrile (CID 4983266) is 3-(4-hydroxyphenyl)-2-[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholine-4-carbonyl]prop-2-enenitrile.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholine-4-carbonyl]prop-2-enenitrile?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholine-4-carbonyl]prop-2-enenitrile is COc1cc(CCC(C)=O)ccc1OCC1CN(C(=O)C(C#N)=Cc2ccc(O)cc2)CCO1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholine-4-carbonyl]prop-2-enenitrile?
The InChIKey is LMHSYBITIGZZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-18(29)3-4-20-7-10-24(25(14-20)32-2)34-17-23-16-28(11-12-33-23)26(31)21(15-27)13-19-5-8-22(30)9-6-19/h5-10,13-14,23,30H,3-4,11-12,16-17H2,1-2H3.
What are the key properties of 3-(4-hydroxyphenyl)-2-[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholine-4-carbonyl]prop-2-enenitrile?
3-(4-hydroxyphenyl)-2-[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholine-4-carbonyl]prop-2-enenitrile has a molecular weight of 464.52 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholine-4-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 4983266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).