4-[3-(cyclohexylamino)-2-hydroxypropoxy]chromen-2-one

C18H23NO4 — CID 118734243

IUPAC4-[3-(cyclohexylamino)-2-hydroxypropoxy]chromen-2-one
SMILESO=c1cc(OCC(O)CNC2CCCCC2)c2ccccc2o1
InChIInChI=1S/C18H23NO4/c20-14(11-19-13-6-2-1-3-7-13)12-22-17-10-18(21)23-16-9-5-4-8-15(16)17/h4-5,8-10,13-14,19-20H,1-3,6-7,11-12H2
InChIKeyJXQTWFGUVIIEMM-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.45
Rot. Bonds6

About 4-[3-(cyclohexylamino)-2-hydroxypropoxy]chromen-2-one

4-[3-(cyclohexylamino)-2-hydroxypropoxy]chromen-2-one (PubChem CID 118734243) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 4-[3-(cyclohexylamino)-2-hydroxypropoxy]chromen-2-one.

Molecular Properties

Compound Name4-[3-(cyclohexylamino)-2-hydroxypropoxy]chromen-2-one
PubChem CID118734243
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name4-[3-(cyclohexylamino)-2-hydroxypropoxy]chromen-2-one
SMILESO=c1cc(OCC(O)CNC2CCCCC2)c2ccccc2o1
InChIInChI=1S/C18H23NO4/c20-14(11-19-13-6-2-1-3-7-13)12-22-17-10-18(21)23-16-9-5-4-8-15(16)17/h4-5,8-10,13-14,19-20H,1-3,6-7,11-12H2
InChIKeyJXQTWFGUVIIEMM-UHFFFAOYSA-N
XLogP2.45
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclohexylamino)-2-hydroxypropoxy]chromen-2-one?
The IUPAC name of 4-[3-(cyclohexylamino)-2-hydroxypropoxy]chromen-2-one (CID 118734243) is 4-[3-(cyclohexylamino)-2-hydroxypropoxy]chromen-2-one.
What is the SMILES notation for 4-[3-(cyclohexylamino)-2-hydroxypropoxy]chromen-2-one?
The canonical SMILES for 4-[3-(cyclohexylamino)-2-hydroxypropoxy]chromen-2-one is O=c1cc(OCC(O)CNC2CCCCC2)c2ccccc2o1.
What is the InChIKey of 4-[3-(cyclohexylamino)-2-hydroxypropoxy]chromen-2-one?
The InChIKey is JXQTWFGUVIIEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c20-14(11-19-13-6-2-1-3-7-13)12-22-17-10-18(21)23-16-9-5-4-8-15(16)17/h4-5,8-10,13-14,19-20H,1-3,6-7,11-12H2.
What are the key properties of 4-[3-(cyclohexylamino)-2-hydroxypropoxy]chromen-2-one?
4-[3-(cyclohexylamino)-2-hydroxypropoxy]chromen-2-one has a molecular weight of 317.38 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclohexylamino)-2-hydroxypropoxy]chromen-2-one is sourced from PubChem (CID 118734243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).