2-(isoindol-2-ylmethyl)-5-[(4-phenylphenyl)methoxy]pyran-4-one

C27H21NO3 — CID 154989493

IUPAC2-(isoindol-2-ylmethyl)-5-[(4-phenylphenyl)methoxy]pyran-4-one
SMILESO=c1cc(Cn2cc3ccccc3c2)occ1OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H21NO3/c29-26-14-25(17-28-15-23-8-4-5-9-24(23)16-28)30-19-27(26)31-18-20-10-12-22(13-11-20)21-6-2-1-3-7-21/h1-16,19H,17-18H2
InChIKeyJCCWMSHIQZYYHZ-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.89
Rot. Bonds6

About 2-(isoindol-2-ylmethyl)-5-[(4-phenylphenyl)methoxy]pyran-4-one

2-(isoindol-2-ylmethyl)-5-[(4-phenylphenyl)methoxy]pyran-4-one (PubChem CID 154989493) has the molecular formula C27H21NO3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-(isoindol-2-ylmethyl)-5-[(4-phenylphenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-(isoindol-2-ylmethyl)-5-[(4-phenylphenyl)methoxy]pyran-4-one
PubChem CID154989493
Molecular FormulaC27H21NO3
Molecular Weight407.47 g/mol
Exact Mass407.15
IUPAC Name2-(isoindol-2-ylmethyl)-5-[(4-phenylphenyl)methoxy]pyran-4-one
SMILESO=c1cc(Cn2cc3ccccc3c2)occ1OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H21NO3/c29-26-14-25(17-28-15-23-8-4-5-9-24(23)16-28)30-19-27(26)31-18-20-10-12-22(13-11-20)21-6-2-1-3-7-21/h1-16,19H,17-18H2
InChIKeyJCCWMSHIQZYYHZ-UHFFFAOYSA-N
XLogP5.89
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(isoindol-2-ylmethyl)-5-[(4-phenylphenyl)methoxy]pyran-4-one?
The IUPAC name of 2-(isoindol-2-ylmethyl)-5-[(4-phenylphenyl)methoxy]pyran-4-one (CID 154989493) is 2-(isoindol-2-ylmethyl)-5-[(4-phenylphenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-(isoindol-2-ylmethyl)-5-[(4-phenylphenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-(isoindol-2-ylmethyl)-5-[(4-phenylphenyl)methoxy]pyran-4-one is O=c1cc(Cn2cc3ccccc3c2)occ1OCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(isoindol-2-ylmethyl)-5-[(4-phenylphenyl)methoxy]pyran-4-one?
The InChIKey is JCCWMSHIQZYYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO3/c29-26-14-25(17-28-15-23-8-4-5-9-24(23)16-28)30-19-27(26)31-18-20-10-12-22(13-11-20)21-6-2-1-3-7-21/h1-16,19H,17-18H2.
What are the key properties of 2-(isoindol-2-ylmethyl)-5-[(4-phenylphenyl)methoxy]pyran-4-one?
2-(isoindol-2-ylmethyl)-5-[(4-phenylphenyl)methoxy]pyran-4-one has a molecular weight of 407.47 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isoindol-2-ylmethyl)-5-[(4-phenylphenyl)methoxy]pyran-4-one is sourced from PubChem (CID 154989493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).