5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one

C28H32N2O6 — CID 12751760

IUPAC5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1ccc(OCCNCC(O)COc2ccc(OCc3ccccc3)c3c2CCC(=O)N3)cc1
InChIInChI=1S/C28H32N2O6/c1-33-22-7-9-23(10-8-22)34-16-15-29-17-21(31)19-36-25-12-13-26(28-24(25)11-14-27(32)30-28)35-18-20-5-3-2-4-6-20/h2-10,12-13,21,29,31H,11,14-19H2,1H3,(H,30,32)
InChIKeyAXOSOURXATYIQE-UHFFFAOYSA-N
MW492.57 g/mol
LogP3.57
Rot. Bonds13

About 5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one

5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one (PubChem CID 12751760) has the molecular formula C28H32N2O6 and a molecular weight of 492.57 g/mol. Its IUPAC name is 5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one
PubChem CID12751760
Molecular FormulaC28H32N2O6
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Name5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1ccc(OCCNCC(O)COc2ccc(OCc3ccccc3)c3c2CCC(=O)N3)cc1
InChIInChI=1S/C28H32N2O6/c1-33-22-7-9-23(10-8-22)34-16-15-29-17-21(31)19-36-25-12-13-26(28-24(25)11-14-27(32)30-28)35-18-20-5-3-2-4-6-20/h2-10,12-13,21,29,31H,11,14-19H2,1H3,(H,30,32)
InChIKeyAXOSOURXATYIQE-UHFFFAOYSA-N
XLogP3.57
TPSA98.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one (CID 12751760) is 5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one is COc1ccc(OCCNCC(O)COc2ccc(OCc3ccccc3)c3c2CCC(=O)N3)cc1.
What is the InChIKey of 5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is AXOSOURXATYIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O6/c1-33-22-7-9-23(10-8-22)34-16-15-29-17-21(31)19-36-25-12-13-26(28-24(25)11-14-27(32)30-28)35-18-20-5-3-2-4-6-20/h2-10,12-13,21,29,31H,11,14-19H2,1H3,(H,30,32).
What are the key properties of 5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one?
5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 492.57 g/mol, XLogP of 3.57, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-8-phenylmethoxy-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 12751760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).