(3S)-2-(4-methoxyphenyl)-3-[2-(4-methylphenyl)ethynyl]-6-phenyl-3H-isoindol-1-one

C30H23NO2 — CID 122390208

IUPAC(3S)-2-(4-methoxyphenyl)-3-[2-(4-methylphenyl)ethynyl]-6-phenyl-3H-isoindol-1-one
SMILESCOc1ccc(N2C(=O)c3cc(-c4ccccc4)ccc3[C@@H]2C#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C30H23NO2/c1-21-8-10-22(11-9-21)12-19-29-27-18-13-24(23-6-4-3-5-7-23)20-28(27)30(32)31(29)25-14-16-26(33-2)17-15-25/h3-11,13-18,20,29H,1-2H3/t29-/m0/s1
InChIKeyZILUAVDLIFQPJU-LJAQVGFWSA-N
MW429.52 g/mol
LogP6.42
Rot. Bonds3

About (3S)-2-(4-methoxyphenyl)-3-[2-(4-methylphenyl)ethynyl]-6-phenyl-3H-isoindol-1-one

(3S)-2-(4-methoxyphenyl)-3-[2-(4-methylphenyl)ethynyl]-6-phenyl-3H-isoindol-1-one (PubChem CID 122390208) has the molecular formula C30H23NO2 and a molecular weight of 429.52 g/mol. Its IUPAC name is (3S)-2-(4-methoxyphenyl)-3-[2-(4-methylphenyl)ethynyl]-6-phenyl-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-2-(4-methoxyphenyl)-3-[2-(4-methylphenyl)ethynyl]-6-phenyl-3H-isoindol-1-one
PubChem CID122390208
Molecular FormulaC30H23NO2
Molecular Weight429.52 g/mol
Exact Mass429.17
IUPAC Name(3S)-2-(4-methoxyphenyl)-3-[2-(4-methylphenyl)ethynyl]-6-phenyl-3H-isoindol-1-one
SMILESCOc1ccc(N2C(=O)c3cc(-c4ccccc4)ccc3[C@@H]2C#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C30H23NO2/c1-21-8-10-22(11-9-21)12-19-29-27-18-13-24(23-6-4-3-5-7-23)20-28(27)30(32)31(29)25-14-16-26(33-2)17-15-25/h3-11,13-18,20,29H,1-2H3/t29-/m0/s1
InChIKeyZILUAVDLIFQPJU-LJAQVGFWSA-N
XLogP6.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-6,7-dimethoxy-2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-3H-isoindol-1-one
CID 122390211
methane;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene
CID 160612603
(3S,4R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 8003279
3-hydroxy-2-(4-methoxyphenyl)-3H-isoindol-1-one
CID 3688143
2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 123891314
4-[2-(4-methoxyphenyl)ethynyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 162402019
methane;1-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-4-(2-phenylethynyl)benzene;1-methyl-4-[4-[4-[4-[4-[4-(2-phenylethynyl)phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene;bis(tritium monohydride)
CID 161193971
2-(4-methoxyphenyl)-1,4-diphenylbenzene
CID 132547745
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
(6aS)-6-(4-methoxyphenyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 40715931
methyl 6-methoxy-2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxylate
CID 619977
4-methoxy-1-[4-(4-methylphenyl)phenoxy]-2-phenylbenzene
CID 23542258

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-methoxyphenyl)-3-[2-(4-methylphenyl)ethynyl]-6-phenyl-3H-isoindol-1-one?
The IUPAC name of (3S)-2-(4-methoxyphenyl)-3-[2-(4-methylphenyl)ethynyl]-6-phenyl-3H-isoindol-1-one (CID 122390208) is (3S)-2-(4-methoxyphenyl)-3-[2-(4-methylphenyl)ethynyl]-6-phenyl-3H-isoindol-1-one.
What is the SMILES notation for (3S)-2-(4-methoxyphenyl)-3-[2-(4-methylphenyl)ethynyl]-6-phenyl-3H-isoindol-1-one?
The canonical SMILES for (3S)-2-(4-methoxyphenyl)-3-[2-(4-methylphenyl)ethynyl]-6-phenyl-3H-isoindol-1-one is COc1ccc(N2C(=O)c3cc(-c4ccccc4)ccc3[C@@H]2C#Cc2ccc(C)cc2)cc1.
What is the InChIKey of (3S)-2-(4-methoxyphenyl)-3-[2-(4-methylphenyl)ethynyl]-6-phenyl-3H-isoindol-1-one?
The InChIKey is ZILUAVDLIFQPJU-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H23NO2/c1-21-8-10-22(11-9-21)12-19-29-27-18-13-24(23-6-4-3-5-7-23)20-28(27)30(32)31(29)25-14-16-26(33-2)17-15-25/h3-11,13-18,20,29H,1-2H3/t29-/m0/s1.
What are the key properties of (3S)-2-(4-methoxyphenyl)-3-[2-(4-methylphenyl)ethynyl]-6-phenyl-3H-isoindol-1-one?
(3S)-2-(4-methoxyphenyl)-3-[2-(4-methylphenyl)ethynyl]-6-phenyl-3H-isoindol-1-one has a molecular weight of 429.52 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-methoxyphenyl)-3-[2-(4-methylphenyl)ethynyl]-6-phenyl-3H-isoindol-1-one is sourced from PubChem (CID 122390208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).