(3S)-3-(4-methoxyanilino)-2-(4-methoxyphenyl)-3-phenylisoindol-1-one

C28H24N2O3 — CID 41022145

IUPAC(3S)-3-(4-methoxyanilino)-2-(4-methoxyphenyl)-3-phenylisoindol-1-one
SMILESCOc1ccc(N[C@]2(c3ccccc3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H24N2O3/c1-32-23-16-12-21(13-17-23)29-28(20-8-4-3-5-9-20)26-11-7-6-10-25(26)27(31)30(28)22-14-18-24(33-2)19-15-22/h3-19,29H,1-2H3/t28-/m0/s1
InChIKeyCMLVNNGIURTVKP-NDEPHWFRSA-N
MW436.51 g/mol
LogP5.68
Rot. Bonds6

About (3S)-3-(4-methoxyanilino)-2-(4-methoxyphenyl)-3-phenylisoindol-1-one

(3S)-3-(4-methoxyanilino)-2-(4-methoxyphenyl)-3-phenylisoindol-1-one (PubChem CID 41022145) has the molecular formula C28H24N2O3 and a molecular weight of 436.51 g/mol. Its IUPAC name is (3S)-3-(4-methoxyanilino)-2-(4-methoxyphenyl)-3-phenylisoindol-1-one.

Molecular Properties

Compound Name(3S)-3-(4-methoxyanilino)-2-(4-methoxyphenyl)-3-phenylisoindol-1-one
PubChem CID41022145
Molecular FormulaC28H24N2O3
Molecular Weight436.51 g/mol
Exact Mass436.18
IUPAC Name(3S)-3-(4-methoxyanilino)-2-(4-methoxyphenyl)-3-phenylisoindol-1-one
SMILESCOc1ccc(N[C@]2(c3ccccc3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H24N2O3/c1-32-23-16-12-21(13-17-23)29-28(20-8-4-3-5-9-20)26-11-7-6-10-25(26)27(31)30(28)22-14-18-24(33-2)19-15-22/h3-19,29H,1-2H3/t28-/m0/s1
InChIKeyCMLVNNGIURTVKP-NDEPHWFRSA-N
XLogP5.68
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(4-methoxyphenyl)-3,3'-dioxo-1,1'-spirobi[isoindole]-2'-yl]phenyl] acetate
CID 89397450
(3S)-3-(4-methoxyanilino)-3-phenyloxolan-2-one
CID 171394255
2-(4-methoxyphenyl)-2-phenylindene-1,3-dione
CID 10664026
(5S)-5-hydroxy-6-(4-methoxyphenyl)-5-phenylpyrrolo[3,4-b]pyridin-7-one
CID 99864604
1,1,2,2-tetramethyl-2'-phenylspiro[cyclopropane-3,3'-isoindole]-1'-one
CID 144897023
1,3-bis(4-methoxyphenyl)-5,5-diphenylimidazolidine-2,4-dione
CID 135011161
(3R)-3-hydroxy-2-(4-methylphenyl)-3-phenylisoindol-1-one
CID 7000102
3-hydroxy-2-(4-methoxyphenyl)-3H-isoindol-1-one
CID 3688143
1,1-bis(4-methoxyphenyl)-3-methylidene-2-phenylisoindole
CID 139396097
(3S,4'S,5'S)-5'-benzyl-2-(4-methoxyphenyl)-4'-phenylspiro[isoindole-3,2'-oxolane]-1-one
CID 100925690
2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 123891314
2-(4-fluoroanilino)-2-(4-methoxyphenyl)indene-1,3-dione
CID 22432792

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methoxyanilino)-2-(4-methoxyphenyl)-3-phenylisoindol-1-one?
The IUPAC name of (3S)-3-(4-methoxyanilino)-2-(4-methoxyphenyl)-3-phenylisoindol-1-one (CID 41022145) is (3S)-3-(4-methoxyanilino)-2-(4-methoxyphenyl)-3-phenylisoindol-1-one.
What is the SMILES notation for (3S)-3-(4-methoxyanilino)-2-(4-methoxyphenyl)-3-phenylisoindol-1-one?
The canonical SMILES for (3S)-3-(4-methoxyanilino)-2-(4-methoxyphenyl)-3-phenylisoindol-1-one is COc1ccc(N[C@]2(c3ccccc3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1.
What is the InChIKey of (3S)-3-(4-methoxyanilino)-2-(4-methoxyphenyl)-3-phenylisoindol-1-one?
The InChIKey is CMLVNNGIURTVKP-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H24N2O3/c1-32-23-16-12-21(13-17-23)29-28(20-8-4-3-5-9-20)26-11-7-6-10-25(26)27(31)30(28)22-14-18-24(33-2)19-15-22/h3-19,29H,1-2H3/t28-/m0/s1.
What are the key properties of (3S)-3-(4-methoxyanilino)-2-(4-methoxyphenyl)-3-phenylisoindol-1-one?
(3S)-3-(4-methoxyanilino)-2-(4-methoxyphenyl)-3-phenylisoindol-1-one has a molecular weight of 436.51 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methoxyanilino)-2-(4-methoxyphenyl)-3-phenylisoindol-1-one is sourced from PubChem (CID 41022145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).