3-benzyl-7-[2-hydroxy-3-(6-hydroxyhexylamino)propoxy]-4-methylchromen-2-one

C26H33NO5 — CID 162516415

IUPAC3-benzyl-7-[2-hydroxy-3-(6-hydroxyhexylamino)propoxy]-4-methylchromen-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(OCC(O)CNCCCCCCO)ccc12
InChIInChI=1S/C26H33NO5/c1-19-23-12-11-22(31-18-21(29)17-27-13-7-2-3-8-14-28)16-25(23)32-26(30)24(19)15-20-9-5-4-6-10-20/h4-6,9-12,16,21,27-29H,2-3,7-8,13-15,17-18H2,1H3
InChIKeyQHQRBKGCJGOEES-UHFFFAOYSA-N
MW439.55 g/mol
LogP3.57
Rot. Bonds13

About 3-benzyl-7-[2-hydroxy-3-(6-hydroxyhexylamino)propoxy]-4-methylchromen-2-one

3-benzyl-7-[2-hydroxy-3-(6-hydroxyhexylamino)propoxy]-4-methylchromen-2-one (PubChem CID 162516415) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is 3-benzyl-7-[2-hydroxy-3-(6-hydroxyhexylamino)propoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name3-benzyl-7-[2-hydroxy-3-(6-hydroxyhexylamino)propoxy]-4-methylchromen-2-one
PubChem CID162516415
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name3-benzyl-7-[2-hydroxy-3-(6-hydroxyhexylamino)propoxy]-4-methylchromen-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(OCC(O)CNCCCCCCO)ccc12
InChIInChI=1S/C26H33NO5/c1-19-23-12-11-22(31-18-21(29)17-27-13-7-2-3-8-14-28)16-25(23)32-26(30)24(19)15-20-9-5-4-6-10-20/h4-6,9-12,16,21,27-29H,2-3,7-8,13-15,17-18H2,1H3
InChIKeyQHQRBKGCJGOEES-UHFFFAOYSA-N
XLogP3.57
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 53.57
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-[2-hydroxy-3-(6-hydroxyhexylamino)propoxy]-4-methylchromen-2-one?
The IUPAC name of 3-benzyl-7-[2-hydroxy-3-(6-hydroxyhexylamino)propoxy]-4-methylchromen-2-one (CID 162516415) is 3-benzyl-7-[2-hydroxy-3-(6-hydroxyhexylamino)propoxy]-4-methylchromen-2-one.
What is the SMILES notation for 3-benzyl-7-[2-hydroxy-3-(6-hydroxyhexylamino)propoxy]-4-methylchromen-2-one?
The canonical SMILES for 3-benzyl-7-[2-hydroxy-3-(6-hydroxyhexylamino)propoxy]-4-methylchromen-2-one is Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(O)CNCCCCCCO)ccc12.
What is the InChIKey of 3-benzyl-7-[2-hydroxy-3-(6-hydroxyhexylamino)propoxy]-4-methylchromen-2-one?
The InChIKey is QHQRBKGCJGOEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5/c1-19-23-12-11-22(31-18-21(29)17-27-13-7-2-3-8-14-28)16-25(23)32-26(30)24(19)15-20-9-5-4-6-10-20/h4-6,9-12,16,21,27-29H,2-3,7-8,13-15,17-18H2,1H3.
What are the key properties of 3-benzyl-7-[2-hydroxy-3-(6-hydroxyhexylamino)propoxy]-4-methylchromen-2-one?
3-benzyl-7-[2-hydroxy-3-(6-hydroxyhexylamino)propoxy]-4-methylchromen-2-one has a molecular weight of 439.55 g/mol, XLogP of 3.57, 13 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-(6-hydroxyhexylamino)propoxy]-4-methylchromen-2-one is sourced from PubChem (CID 162516415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).