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

C24H37NO4 — CID 118734248

IUPAC4-[3-(dodecylamino)-2-hydroxypropoxy]chromen-2-one
SMILESCCCCCCCCCCCCNCC(O)COc1cc(=O)oc2ccccc12
InChIInChI=1S/C24H37NO4/c1-2-3-4-5-6-7-8-9-10-13-16-25-18-20(26)19-28-23-17-24(27)29-22-15-12-11-14-21(22)23/h11-12,14-15,17,20,25-26H,2-10,13,16,18-19H2,1H3
InChIKeyVYIPSIYJCNWHGK-UHFFFAOYSA-N
MW403.56 g/mol
LogP5.04
Rot. Bonds16

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

4-[3-(dodecylamino)-2-hydroxypropoxy]chromen-2-one (PubChem CID 118734248) has the molecular formula C24H37NO4 and a molecular weight of 403.56 g/mol. Its IUPAC name is 4-[3-(dodecylamino)-2-hydroxypropoxy]chromen-2-one.

Molecular Properties

Compound Name4-[3-(dodecylamino)-2-hydroxypropoxy]chromen-2-one
PubChem CID118734248
Molecular FormulaC24H37NO4
Molecular Weight403.56 g/mol
Exact Mass403.27
IUPAC Name4-[3-(dodecylamino)-2-hydroxypropoxy]chromen-2-one
SMILESCCCCCCCCCCCCNCC(O)COc1cc(=O)oc2ccccc12
InChIInChI=1S/C24H37NO4/c1-2-3-4-5-6-7-8-9-10-13-16-25-18-20(26)19-28-23-17-24(27)29-22-15-12-11-14-21(22)23/h11-12,14-15,17,20,25-26H,2-10,13,16,18-19H2,1H3
InChIKeyVYIPSIYJCNWHGK-UHFFFAOYSA-N
XLogP5.04
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.56
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dodecylamino)-2-hydroxypropoxy]chromen-2-one?
The IUPAC name of 4-[3-(dodecylamino)-2-hydroxypropoxy]chromen-2-one (CID 118734248) is 4-[3-(dodecylamino)-2-hydroxypropoxy]chromen-2-one.
What is the SMILES notation for 4-[3-(dodecylamino)-2-hydroxypropoxy]chromen-2-one?
The canonical SMILES for 4-[3-(dodecylamino)-2-hydroxypropoxy]chromen-2-one is CCCCCCCCCCCCNCC(O)COc1cc(=O)oc2ccccc12.
What is the InChIKey of 4-[3-(dodecylamino)-2-hydroxypropoxy]chromen-2-one?
The InChIKey is VYIPSIYJCNWHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO4/c1-2-3-4-5-6-7-8-9-10-13-16-25-18-20(26)19-28-23-17-24(27)29-22-15-12-11-14-21(22)23/h11-12,14-15,17,20,25-26H,2-10,13,16,18-19H2,1H3.
What are the key properties of 4-[3-(dodecylamino)-2-hydroxypropoxy]chromen-2-one?
4-[3-(dodecylamino)-2-hydroxypropoxy]chromen-2-one has a molecular weight of 403.56 g/mol, XLogP of 5.04, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dodecylamino)-2-hydroxypropoxy]chromen-2-one is sourced from PubChem (CID 118734248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).