4-[3-hydroxy-4-[[4-methyl-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

C30H26F3N3O4 — CID 156695731

IUPAC4-[3-hydroxy-4-[[4-methyl-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCc1cccc2c1C(=Cc1ccc(Oc3ccc(C#N)cc3C(F)(F)F)cc1O)C(=O)N2CCN1CCOCC1
InChIInChI=1S/C30H26F3N3O4/c1-19-3-2-4-25-28(19)23(29(38)36(25)10-9-35-11-13-39-14-12-35)16-21-6-7-22(17-26(21)37)40-27-8-5-20(18-34)15-24(27)30(31,32)33/h2-8,15-17,37H,9-14H2,1H3
InChIKeyBJQXMTBBJHZQIV-UHFFFAOYSA-N
MW549.55 g/mol
LogP5.60
Rot. Bonds6

About 4-[3-hydroxy-4-[[4-methyl-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

4-[3-hydroxy-4-[[4-methyl-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 156695731) has the molecular formula C30H26F3N3O4 and a molecular weight of 549.55 g/mol. Its IUPAC name is 4-[3-hydroxy-4-[[4-methyl-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-hydroxy-4-[[4-methyl-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID156695731
Molecular FormulaC30H26F3N3O4
Molecular Weight549.55 g/mol
Exact Mass549.19
IUPAC Name4-[3-hydroxy-4-[[4-methyl-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCc1cccc2c1C(=Cc1ccc(Oc3ccc(C#N)cc3C(F)(F)F)cc1O)C(=O)N2CCN1CCOCC1
InChIInChI=1S/C30H26F3N3O4/c1-19-3-2-4-25-28(19)23(29(38)36(25)10-9-35-11-13-39-14-12-35)16-21-6-7-22(17-26(21)37)40-27-8-5-20(18-34)15-24(27)30(31,32)33/h2-8,15-17,37H,9-14H2,1H3
InChIKeyBJQXMTBBJHZQIV-UHFFFAOYSA-N
XLogP5.60
TPSA86.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.55
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-4-[[4-methyl-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-hydroxy-4-[[4-methyl-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 156695731) is 4-[3-hydroxy-4-[[4-methyl-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-hydroxy-4-[[4-methyl-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-hydroxy-4-[[4-methyl-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is Cc1cccc2c1C(=Cc1ccc(Oc3ccc(C#N)cc3C(F)(F)F)cc1O)C(=O)N2CCN1CCOCC1.
What is the InChIKey of 4-[3-hydroxy-4-[[4-methyl-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is BJQXMTBBJHZQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O4/c1-19-3-2-4-25-28(19)23(29(38)36(25)10-9-35-11-13-39-14-12-35)16-21-6-7-22(17-26(21)37)40-27-8-5-20(18-34)15-24(27)30(31,32)33/h2-8,15-17,37H,9-14H2,1H3.
What are the key properties of 4-[3-hydroxy-4-[[4-methyl-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
4-[3-hydroxy-4-[[4-methyl-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 549.55 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-4-[[4-methyl-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 156695731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).