4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

C30H25F4N3O4 — CID 156695750

IUPAC4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(Oc2ccc(C#N)cc2C(F)(F)F)ccc1C=C1C(=O)N(CCN2CCOCC2)c2ccc(F)cc21
InChIInChI=1S/C30H25F4N3O4/c1-39-28-17-22(41-27-7-2-19(18-35)14-25(27)30(32,33)34)5-3-20(28)15-24-23-16-21(31)4-6-26(23)37(29(24)38)9-8-36-10-12-40-13-11-36/h2-7,14-17H,8-13H2,1H3
InChIKeyZWHHRTNDWDYVAV-UHFFFAOYSA-N
MW567.54 g/mol
LogP5.74
Rot. Bonds7

About 4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 156695750) has the molecular formula C30H25F4N3O4 and a molecular weight of 567.54 g/mol. Its IUPAC name is 4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID156695750
Molecular FormulaC30H25F4N3O4
Molecular Weight567.54 g/mol
Exact Mass567.18
IUPAC Name4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(Oc2ccc(C#N)cc2C(F)(F)F)ccc1C=C1C(=O)N(CCN2CCOCC2)c2ccc(F)cc21
InChIInChI=1S/C30H25F4N3O4/c1-39-28-17-22(41-27-7-2-19(18-35)14-25(27)30(32,33)34)5-3-20(28)15-24-23-16-21(31)4-6-26(23)37(29(24)38)9-8-36-10-12-40-13-11-36/h2-7,14-17H,8-13H2,1H3
InChIKeyZWHHRTNDWDYVAV-UHFFFAOYSA-N
XLogP5.74
TPSA75.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.54
LogP ≤ 55.74
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-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 156695750) is 4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is COc1cc(Oc2ccc(C#N)cc2C(F)(F)F)ccc1C=C1C(=O)N(CCN2CCOCC2)c2ccc(F)cc21.
What is the InChIKey of 4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is ZWHHRTNDWDYVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N3O4/c1-39-28-17-22(41-27-7-2-19(18-35)14-25(27)30(32,33)34)5-3-20(28)15-24-23-16-21(31)4-6-26(23)37(29(24)38)9-8-36-10-12-40-13-11-36/h2-7,14-17H,8-13H2,1H3.
What are the key properties of 4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 567.54 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 156695750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).