[5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

C24H31NO4 — CID 10069398

IUPAC[5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESC=CCN(C)Cc1ccc(COC(=O)C(O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C24H31NO4/c1-3-16-25(2)17-21-14-15-22(29-21)18-28-23(26)24(27,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h3-4,6-7,10-11,14-15,20,27H,1,5,8-9,12-13,16-18H2,2H3
InChIKeyPKPFOKUGGNZCHJ-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.41
Rot. Bonds9

About [5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

[5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 10069398) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is [5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID10069398
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name[5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESC=CCN(C)Cc1ccc(COC(=O)C(O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C24H31NO4/c1-3-16-25(2)17-21-14-15-22(29-21)18-28-23(26)24(27,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h3-4,6-7,10-11,14-15,20,27H,1,5,8-9,12-13,16-18H2,2H3
InChIKeyPKPFOKUGGNZCHJ-UHFFFAOYSA-N
XLogP4.41
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 10069398) is [5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate is C=CCN(C)Cc1ccc(COC(=O)C(O)(c2ccccc2)C2CCCCC2)o1.
What is the InChIKey of [5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is PKPFOKUGGNZCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-3-16-25(2)17-21-14-15-22(29-21)18-28-23(26)24(27,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h3-4,6-7,10-11,14-15,20,27H,1,5,8-9,12-13,16-18H2,2H3.
What are the key properties of [5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
[5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 397.52 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 10069398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).