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

C30H26F3N3O4 — CID 156695730

IUPAC4-[3-methoxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(Oc2ccc(C#N)cc2C(F)(F)F)ccc1C=C1C(=O)N(CCN2CCOCC2)c2ccccc21
InChIInChI=1S/C30H26F3N3O4/c1-38-28-18-22(40-27-9-6-20(19-34)16-25(27)30(31,32)33)8-7-21(28)17-24-23-4-2-3-5-26(23)36(29(24)37)11-10-35-12-14-39-15-13-35/h2-9,16-18H,10-15H2,1H3
InChIKeyGVJLVCZBTMHCIZ-UHFFFAOYSA-N
MW549.55 g/mol
LogP5.60
Rot. Bonds7

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

4-[3-methoxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 156695730) has the molecular formula C30H26F3N3O4 and a molecular weight of 549.55 g/mol. Its IUPAC name is 4-[3-methoxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-methoxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID156695730
Molecular FormulaC30H26F3N3O4
Molecular Weight549.55 g/mol
Exact Mass549.19
IUPAC Name4-[3-methoxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(Oc2ccc(C#N)cc2C(F)(F)F)ccc1C=C1C(=O)N(CCN2CCOCC2)c2ccccc21
InChIInChI=1S/C30H26F3N3O4/c1-38-28-18-22(40-27-9-6-20(19-34)16-25(27)30(31,32)33)8-7-21(28)17-24-23-4-2-3-5-26(23)36(29(24)37)11-10-35-12-14-39-15-13-35/h2-9,16-18H,10-15H2,1H3
InChIKeyGVJLVCZBTMHCIZ-UHFFFAOYSA-N
XLogP5.60
TPSA75.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.55
LogP ≤ 55.60
H-Bond Donors ≤ 50
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-methoxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-methoxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 156695730) is 4-[3-methoxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-methoxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-methoxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is COc1cc(Oc2ccc(C#N)cc2C(F)(F)F)ccc1C=C1C(=O)N(CCN2CCOCC2)c2ccccc21.
What is the InChIKey of 4-[3-methoxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is GVJLVCZBTMHCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O4/c1-38-28-18-22(40-27-9-6-20(19-34)16-25(27)30(31,32)33)8-7-21(28)17-24-23-4-2-3-5-26(23)36(29(24)37)11-10-35-12-14-39-15-13-35/h2-9,16-18H,10-15H2,1H3.
What are the key properties of 4-[3-methoxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
4-[3-methoxy-4-[[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, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-4-[[1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 156695730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).