4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

C24H14F4N2O3 — CID 156695721

IUPAC4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C=C2C(=O)Nc3ccc(F)cc32)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C24H14F4N2O3/c1-32-22-10-13(8-17-16-11-15(25)4-5-19(16)30-23(17)31)2-7-21(22)33-20-6-3-14(12-29)9-18(20)24(26,27)28/h2-11H,1H3,(H,30,31)
InChIKeyDDVPWXHMBOFQEC-UHFFFAOYSA-N
MW454.38 g/mol
LogP6.01
Rot. Bonds4

About 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 156695721) has the molecular formula C24H14F4N2O3 and a molecular weight of 454.38 g/mol. Its IUPAC name is 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID156695721
Molecular FormulaC24H14F4N2O3
Molecular Weight454.38 g/mol
Exact Mass454.09
IUPAC Name4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C=C2C(=O)Nc3ccc(F)cc32)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C24H14F4N2O3/c1-32-22-10-13(8-17-16-11-15(25)4-5-19(16)30-23(17)31)2-7-21(22)33-20-6-3-14(12-29)9-18(20)24(26,27)28/h2-11H,1H3,(H,30,31)
InChIKeyDDVPWXHMBOFQEC-UHFFFAOYSA-N
XLogP6.01
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.38
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 156695721) is 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is COc1cc(C=C2C(=O)Nc3ccc(F)cc32)ccc1Oc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is DDVPWXHMBOFQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F4N2O3/c1-32-22-10-13(8-17-16-11-15(25)4-5-19(16)30-23(17)31)2-7-21(22)33-20-6-3-14(12-29)9-18(20)24(26,27)28/h2-11H,1H3,(H,30,31).
What are the key properties of 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 454.38 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 156695721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).