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

C29H24F3N3O4 — CID 156695745

IUPAC4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C=C3C(=O)N(CCN4CCOCC4)c4ccccc43)c(O)c2)c(C(F)(F)F)c1
InChIInChI=1S/C29H24F3N3O4/c30-29(31,32)24-15-19(18-33)5-8-27(24)39-21-7-6-20(26(36)17-21)16-23-22-3-1-2-4-25(22)35(28(23)37)10-9-34-11-13-38-14-12-34/h1-8,15-17,36H,9-14H2
InChIKeyOCRHUZTZKGWBMC-UHFFFAOYSA-N
MW535.52 g/mol
LogP5.29
Rot. Bonds6

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

4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 156695745) has the molecular formula C29H24F3N3O4 and a molecular weight of 535.52 g/mol. Its IUPAC name is 4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID156695745
Molecular FormulaC29H24F3N3O4
Molecular Weight535.52 g/mol
Exact Mass535.17
IUPAC Name4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C=C3C(=O)N(CCN4CCOCC4)c4ccccc43)c(O)c2)c(C(F)(F)F)c1
InChIInChI=1S/C29H24F3N3O4/c30-29(31,32)24-15-19(18-33)5-8-27(24)39-21-7-6-20(26(36)17-21)16-23-22-3-1-2-4-25(22)35(28(23)37)10-9-34-11-13-38-14-12-34/h1-8,15-17,36H,9-14H2
InChIKeyOCRHUZTZKGWBMC-UHFFFAOYSA-N
XLogP5.29
TPSA86.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.52
LogP ≤ 55.29
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-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 156695745) is 4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2ccc(C=C3C(=O)N(CCN4CCOCC4)c4ccccc43)c(O)c2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is OCRHUZTZKGWBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O4/c30-29(31,32)24-15-19(18-33)5-8-27(24)39-21-7-6-20(26(36)17-21)16-23-22-3-1-2-4-25(22)35(28(23)37)10-9-34-11-13-38-14-12-34/h1-8,15-17,36H,9-14H2.
What are the key properties of 4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
4-[3-hydroxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 535.52 g/mol, XLogP of 5.29, 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-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 156695745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).