4-[2-hydroxy-3-[[(E)-octadec-9-enyl]amino]propoxy]chromen-2-one

C30H47NO4 — CID 118734249

IUPAC4-[2-hydroxy-3-[[(E)-octadec-9-enyl]amino]propoxy]chromen-2-one
SMILESCCCCCCCC/C=C/CCCCCCCCNCC(O)COc1cc(=O)oc2ccccc12
InChIInChI=1S/C30H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-31-24-26(32)25-34-29-23-30(33)35-28-21-18-17-20-27(28)29/h9-10,17-18,20-21,23,26,31-32H,2-8,11-16,19,22,24-25H2,1H3/b10-9+
InChIKeyVPBBSELCFCVNNT-MDZDMXLPSA-N
MW485.71 g/mol
LogP7.16
Rot. Bonds21

About 4-[2-hydroxy-3-[[(E)-octadec-9-enyl]amino]propoxy]chromen-2-one

4-[2-hydroxy-3-[[(E)-octadec-9-enyl]amino]propoxy]chromen-2-one (PubChem CID 118734249) has the molecular formula C30H47NO4 and a molecular weight of 485.71 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[[(E)-octadec-9-enyl]amino]propoxy]chromen-2-one.

Molecular Properties

Compound Name4-[2-hydroxy-3-[[(E)-octadec-9-enyl]amino]propoxy]chromen-2-one
PubChem CID118734249
Molecular FormulaC30H47NO4
Molecular Weight485.71 g/mol
Exact Mass485.35
IUPAC Name4-[2-hydroxy-3-[[(E)-octadec-9-enyl]amino]propoxy]chromen-2-one
SMILESCCCCCCCC/C=C/CCCCCCCCNCC(O)COc1cc(=O)oc2ccccc12
InChIInChI=1S/C30H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-31-24-26(32)25-34-29-23-30(33)35-28-21-18-17-20-27(28)29/h9-10,17-18,20-21,23,26,31-32H,2-8,11-16,19,22,24-25H2,1H3/b10-9+
InChIKeyVPBBSELCFCVNNT-MDZDMXLPSA-N
XLogP7.16
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.71
LogP ≤ 57.16
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 2119
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1-((1-Methylethyl)amino)-3-(2-propylphenoxy)-2-propanol
CID 43216
Bisoprolol monofumarate
CID 6917733
2-Propanol, 1-((1-methylethyl)amino)-3-(2-(2-propenyl)phenoxy)-, (R)-
CID 203685
Methyl 2-(2-hydroxy-3-(isopropylamino)propoxy)benzoate
CID 12548683
Methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
CID 13040879
Methyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-2-hydroxypropoxy]benzoate
CID 13040915
1-(2-Allyl-phenoxy)-3-methylamino-propan-2-ol
CID 650108
Methyl 3-[4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]-2-propenoate
CID 13040896

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[[(E)-octadec-9-enyl]amino]propoxy]chromen-2-one?
The IUPAC name of 4-[2-hydroxy-3-[[(E)-octadec-9-enyl]amino]propoxy]chromen-2-one (CID 118734249) is 4-[2-hydroxy-3-[[(E)-octadec-9-enyl]amino]propoxy]chromen-2-one.
What is the SMILES notation for 4-[2-hydroxy-3-[[(E)-octadec-9-enyl]amino]propoxy]chromen-2-one?
The canonical SMILES for 4-[2-hydroxy-3-[[(E)-octadec-9-enyl]amino]propoxy]chromen-2-one is CCCCCCCC/C=C/CCCCCCCCNCC(O)COc1cc(=O)oc2ccccc12.
What is the InChIKey of 4-[2-hydroxy-3-[[(E)-octadec-9-enyl]amino]propoxy]chromen-2-one?
The InChIKey is VPBBSELCFCVNNT-MDZDMXLPSA-N. The full InChI is InChI=1S/C30H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-31-24-26(32)25-34-29-23-30(33)35-28-21-18-17-20-27(28)29/h9-10,17-18,20-21,23,26,31-32H,2-8,11-16,19,22,24-25H2,1H3/b10-9+.
What are the key properties of 4-[2-hydroxy-3-[[(E)-octadec-9-enyl]amino]propoxy]chromen-2-one?
4-[2-hydroxy-3-[[(E)-octadec-9-enyl]amino]propoxy]chromen-2-one has a molecular weight of 485.71 g/mol, XLogP of 7.16, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[[(E)-octadec-9-enyl]amino]propoxy]chromen-2-one is sourced from PubChem (CID 118734249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).