5-[(3-aminophenyl)methyl]-4-hydroxy-2,2-bis(2-phenylethyl)-3H-pyran-6-one

C28H29NO3 — CID 54711644

IUPAC5-[(3-aminophenyl)methyl]-4-hydroxy-2,2-bis(2-phenylethyl)-3H-pyran-6-one
SMILESNc1cccc(CC2=C(O)CC(CCc3ccccc3)(CCc3ccccc3)OC2=O)c1
InChIInChI=1S/C28H29NO3/c29-24-13-7-12-23(18-24)19-25-26(30)20-28(32-27(25)31,16-14-21-8-3-1-4-9-21)17-15-22-10-5-2-6-11-22/h1-13,18,30H,14-17,19-20,29H2
InChIKeyGURIBSPXGMTTHQ-UHFFFAOYSA-N
MW427.54 g/mol
LogP5.57
Rot. Bonds8

About 5-[(3-aminophenyl)methyl]-4-hydroxy-2,2-bis(2-phenylethyl)-3H-pyran-6-one

5-[(3-aminophenyl)methyl]-4-hydroxy-2,2-bis(2-phenylethyl)-3H-pyran-6-one (PubChem CID 54711644) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is 5-[(3-aminophenyl)methyl]-4-hydroxy-2,2-bis(2-phenylethyl)-3H-pyran-6-one.

Molecular Properties

Compound Name5-[(3-aminophenyl)methyl]-4-hydroxy-2,2-bis(2-phenylethyl)-3H-pyran-6-one
PubChem CID54711644
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name5-[(3-aminophenyl)methyl]-4-hydroxy-2,2-bis(2-phenylethyl)-3H-pyran-6-one
SMILESNc1cccc(CC2=C(O)CC(CCc3ccccc3)(CCc3ccccc3)OC2=O)c1
InChIInChI=1S/C28H29NO3/c29-24-13-7-12-23(18-24)19-25-26(30)20-28(32-27(25)31,16-14-21-8-3-1-4-9-21)17-15-22-10-5-2-6-11-22/h1-13,18,30H,14-17,19-20,29H2
InChIKeyGURIBSPXGMTTHQ-UHFFFAOYSA-N
XLogP5.57
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-aminophenyl)methyl]-4-hydroxy-2,2-bis(2-phenylethyl)-3H-pyran-6-one?
The IUPAC name of 5-[(3-aminophenyl)methyl]-4-hydroxy-2,2-bis(2-phenylethyl)-3H-pyran-6-one (CID 54711644) is 5-[(3-aminophenyl)methyl]-4-hydroxy-2,2-bis(2-phenylethyl)-3H-pyran-6-one.
What is the SMILES notation for 5-[(3-aminophenyl)methyl]-4-hydroxy-2,2-bis(2-phenylethyl)-3H-pyran-6-one?
The canonical SMILES for 5-[(3-aminophenyl)methyl]-4-hydroxy-2,2-bis(2-phenylethyl)-3H-pyran-6-one is Nc1cccc(CC2=C(O)CC(CCc3ccccc3)(CCc3ccccc3)OC2=O)c1.
What is the InChIKey of 5-[(3-aminophenyl)methyl]-4-hydroxy-2,2-bis(2-phenylethyl)-3H-pyran-6-one?
The InChIKey is GURIBSPXGMTTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3/c29-24-13-7-12-23(18-24)19-25-26(30)20-28(32-27(25)31,16-14-21-8-3-1-4-9-21)17-15-22-10-5-2-6-11-22/h1-13,18,30H,14-17,19-20,29H2.
What are the key properties of 5-[(3-aminophenyl)methyl]-4-hydroxy-2,2-bis(2-phenylethyl)-3H-pyran-6-one?
5-[(3-aminophenyl)methyl]-4-hydroxy-2,2-bis(2-phenylethyl)-3H-pyran-6-one has a molecular weight of 427.54 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-aminophenyl)methyl]-4-hydroxy-2,2-bis(2-phenylethyl)-3H-pyran-6-one is sourced from PubChem (CID 54711644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).