3-benzyl-7-[2-hydroxy-3-(3-hydroxypropylamino)propoxy]-4-methylchromen-2-one

C23H27NO5 — CID 162516399

IUPAC3-benzyl-7-[2-hydroxy-3-(3-hydroxypropylamino)propoxy]-4-methylchromen-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(OCC(O)CNCCCO)ccc12
InChIInChI=1S/C23H27NO5/c1-16-20-9-8-19(28-15-18(26)14-24-10-5-11-25)13-22(20)29-23(27)21(16)12-17-6-3-2-4-7-17/h2-4,6-9,13,18,24-26H,5,10-12,14-15H2,1H3
InChIKeyDAFUFIAMPNMBOI-UHFFFAOYSA-N
MW397.47 g/mol
LogP2.40
Rot. Bonds10

About 3-benzyl-7-[2-hydroxy-3-(3-hydroxypropylamino)propoxy]-4-methylchromen-2-one

3-benzyl-7-[2-hydroxy-3-(3-hydroxypropylamino)propoxy]-4-methylchromen-2-one (PubChem CID 162516399) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 3-benzyl-7-[2-hydroxy-3-(3-hydroxypropylamino)propoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name3-benzyl-7-[2-hydroxy-3-(3-hydroxypropylamino)propoxy]-4-methylchromen-2-one
PubChem CID162516399
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name3-benzyl-7-[2-hydroxy-3-(3-hydroxypropylamino)propoxy]-4-methylchromen-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(OCC(O)CNCCCO)ccc12
InChIInChI=1S/C23H27NO5/c1-16-20-9-8-19(28-15-18(26)14-24-10-5-11-25)13-22(20)29-23(27)21(16)12-17-6-3-2-4-7-17/h2-4,6-9,13,18,24-26H,5,10-12,14-15H2,1H3
InChIKeyDAFUFIAMPNMBOI-UHFFFAOYSA-N
XLogP2.40
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-benzyl-7-[2-hydroxy-3-(3-hydroxypropylamino)propoxy]-4-methylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-[2-hydroxy-3-(3-hydroxypropylamino)propoxy]-4-methylchromen-2-one?
The IUPAC name of 3-benzyl-7-[2-hydroxy-3-(3-hydroxypropylamino)propoxy]-4-methylchromen-2-one (CID 162516399) is 3-benzyl-7-[2-hydroxy-3-(3-hydroxypropylamino)propoxy]-4-methylchromen-2-one.
What is the SMILES notation for 3-benzyl-7-[2-hydroxy-3-(3-hydroxypropylamino)propoxy]-4-methylchromen-2-one?
The canonical SMILES for 3-benzyl-7-[2-hydroxy-3-(3-hydroxypropylamino)propoxy]-4-methylchromen-2-one is Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(O)CNCCCO)ccc12.
What is the InChIKey of 3-benzyl-7-[2-hydroxy-3-(3-hydroxypropylamino)propoxy]-4-methylchromen-2-one?
The InChIKey is DAFUFIAMPNMBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-16-20-9-8-19(28-15-18(26)14-24-10-5-11-25)13-22(20)29-23(27)21(16)12-17-6-3-2-4-7-17/h2-4,6-9,13,18,24-26H,5,10-12,14-15H2,1H3.
What are the key properties of 3-benzyl-7-[2-hydroxy-3-(3-hydroxypropylamino)propoxy]-4-methylchromen-2-one?
3-benzyl-7-[2-hydroxy-3-(3-hydroxypropylamino)propoxy]-4-methylchromen-2-one has a molecular weight of 397.47 g/mol, XLogP of 2.40, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-[2-hydroxy-3-(3-hydroxypropylamino)propoxy]-4-methylchromen-2-one is sourced from PubChem (CID 162516399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).