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

C27H28N2O4 — CID 162516407

IUPAC3-benzyl-7-[2-hydroxy-3-(2-pyridin-4-ylethylamino)propoxy]-4-methylchromen-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(OCC(O)CNCCc3ccncc3)ccc12
InChIInChI=1S/C27H28N2O4/c1-19-24-8-7-23(32-18-22(30)17-29-14-11-20-9-12-28-13-10-20)16-26(24)33-27(31)25(19)15-21-5-3-2-4-6-21/h2-10,12-13,16,22,29-30H,11,14-15,17-18H2,1H3
InChIKeyZMGUBMQKEWGQGF-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.66
Rot. Bonds10

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

3-benzyl-7-[2-hydroxy-3-(2-pyridin-4-ylethylamino)propoxy]-4-methylchromen-2-one (PubChem CID 162516407) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-benzyl-7-[2-hydroxy-3-(2-pyridin-4-ylethylamino)propoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name3-benzyl-7-[2-hydroxy-3-(2-pyridin-4-ylethylamino)propoxy]-4-methylchromen-2-one
PubChem CID162516407
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name3-benzyl-7-[2-hydroxy-3-(2-pyridin-4-ylethylamino)propoxy]-4-methylchromen-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(OCC(O)CNCCc3ccncc3)ccc12
InChIInChI=1S/C27H28N2O4/c1-19-24-8-7-23(32-18-22(30)17-29-14-11-20-9-12-28-13-10-20)16-26(24)33-27(31)25(19)15-21-5-3-2-4-6-21/h2-10,12-13,16,22,29-30H,11,14-15,17-18H2,1H3
InChIKeyZMGUBMQKEWGQGF-UHFFFAOYSA-N
XLogP3.66
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.66
H-Bond Donors ≤ 52
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-(2-pyridin-4-ylethylamino)propoxy]-4-methylchromen-2-one?
The IUPAC name of 3-benzyl-7-[2-hydroxy-3-(2-pyridin-4-ylethylamino)propoxy]-4-methylchromen-2-one (CID 162516407) is 3-benzyl-7-[2-hydroxy-3-(2-pyridin-4-ylethylamino)propoxy]-4-methylchromen-2-one.
What is the SMILES notation for 3-benzyl-7-[2-hydroxy-3-(2-pyridin-4-ylethylamino)propoxy]-4-methylchromen-2-one?
The canonical SMILES for 3-benzyl-7-[2-hydroxy-3-(2-pyridin-4-ylethylamino)propoxy]-4-methylchromen-2-one is Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(O)CNCCc3ccncc3)ccc12.
What is the InChIKey of 3-benzyl-7-[2-hydroxy-3-(2-pyridin-4-ylethylamino)propoxy]-4-methylchromen-2-one?
The InChIKey is ZMGUBMQKEWGQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-19-24-8-7-23(32-18-22(30)17-29-14-11-20-9-12-28-13-10-20)16-26(24)33-27(31)25(19)15-21-5-3-2-4-6-21/h2-10,12-13,16,22,29-30H,11,14-15,17-18H2,1H3.
What are the key properties of 3-benzyl-7-[2-hydroxy-3-(2-pyridin-4-ylethylamino)propoxy]-4-methylchromen-2-one?
3-benzyl-7-[2-hydroxy-3-(2-pyridin-4-ylethylamino)propoxy]-4-methylchromen-2-one has a molecular weight of 444.53 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-[2-hydroxy-3-(2-pyridin-4-ylethylamino)propoxy]-4-methylchromen-2-one is sourced from PubChem (CID 162516407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).