3-benzyl-7-[2-hydroxy-3-(propylamino)propoxy]-2-phenylchromen-4-one

C28H29NO4 — CID 13370638

IUPAC3-benzyl-7-[2-hydroxy-3-(propylamino)propoxy]-2-phenylchromen-4-one
SMILESCCCNCC(O)COc1ccc2c(=O)c(Cc3ccccc3)c(-c3ccccc3)oc2c1
InChIInChI=1S/C28H29NO4/c1-2-15-29-18-22(30)19-32-23-13-14-24-26(17-23)33-28(21-11-7-4-8-12-21)25(27(24)31)16-20-9-5-3-6-10-20/h3-14,17,22,29-30H,2,15-16,18-19H2,1H3
InChIKeyZKLQJKAWKATAAE-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.79
Rot. Bonds10

About 3-benzyl-7-[2-hydroxy-3-(propylamino)propoxy]-2-phenylchromen-4-one

3-benzyl-7-[2-hydroxy-3-(propylamino)propoxy]-2-phenylchromen-4-one (PubChem CID 13370638) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 3-benzyl-7-[2-hydroxy-3-(propylamino)propoxy]-2-phenylchromen-4-one.

Molecular Properties

Compound Name3-benzyl-7-[2-hydroxy-3-(propylamino)propoxy]-2-phenylchromen-4-one
PubChem CID13370638
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name3-benzyl-7-[2-hydroxy-3-(propylamino)propoxy]-2-phenylchromen-4-one
SMILESCCCNCC(O)COc1ccc2c(=O)c(Cc3ccccc3)c(-c3ccccc3)oc2c1
InChIInChI=1S/C28H29NO4/c1-2-15-29-18-22(30)19-32-23-13-14-24-26(17-23)33-28(21-11-7-4-8-12-21)25(27(24)31)16-20-9-5-3-6-10-20/h3-14,17,22,29-30H,2,15-16,18-19H2,1H3
InChIKeyZKLQJKAWKATAAE-UHFFFAOYSA-N
XLogP4.79
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-[2-hydroxy-3-(propylamino)propoxy]-2-phenylchromen-4-one?
The IUPAC name of 3-benzyl-7-[2-hydroxy-3-(propylamino)propoxy]-2-phenylchromen-4-one (CID 13370638) is 3-benzyl-7-[2-hydroxy-3-(propylamino)propoxy]-2-phenylchromen-4-one.
What is the SMILES notation for 3-benzyl-7-[2-hydroxy-3-(propylamino)propoxy]-2-phenylchromen-4-one?
The canonical SMILES for 3-benzyl-7-[2-hydroxy-3-(propylamino)propoxy]-2-phenylchromen-4-one is CCCNCC(O)COc1ccc2c(=O)c(Cc3ccccc3)c(-c3ccccc3)oc2c1.
What is the InChIKey of 3-benzyl-7-[2-hydroxy-3-(propylamino)propoxy]-2-phenylchromen-4-one?
The InChIKey is ZKLQJKAWKATAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-2-15-29-18-22(30)19-32-23-13-14-24-26(17-23)33-28(21-11-7-4-8-12-21)25(27(24)31)16-20-9-5-3-6-10-20/h3-14,17,22,29-30H,2,15-16,18-19H2,1H3.
What are the key properties of 3-benzyl-7-[2-hydroxy-3-(propylamino)propoxy]-2-phenylchromen-4-one?
3-benzyl-7-[2-hydroxy-3-(propylamino)propoxy]-2-phenylchromen-4-one has a molecular weight of 443.54 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-[2-hydroxy-3-(propylamino)propoxy]-2-phenylchromen-4-one is sourced from PubChem (CID 13370638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).