5-[[4-(3-ethyl-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-8-fluoro-1H-quinolin-2-one

C25H26F4N2O3 — CID 66969673

IUPAC5-[[4-(3-ethyl-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-8-fluoro-1H-quinolin-2-one
SMILESCCc1cccc(C(C)C(C)C(O)(/C=N/c2ccc(F)c3[nH]c(=O)ccc23)C(F)(F)F)c1OC
InChIInChI=1S/C25H26F4N2O3/c1-5-16-7-6-8-17(23(16)34-4)14(2)15(3)24(33,25(27,28)29)13-30-20-11-10-19(26)22-18(20)9-12-21(32)31-22/h6-15,33H,5H2,1-4H3,(H,31,32)/b30-13+
InChIKeyDHHWLWZHJQSPPV-VVEOGCPPSA-N
MW478.49 g/mol
LogP5.67
Rot. Bonds7

About 5-[[4-(3-ethyl-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-8-fluoro-1H-quinolin-2-one

5-[[4-(3-ethyl-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-8-fluoro-1H-quinolin-2-one (PubChem CID 66969673) has the molecular formula C25H26F4N2O3 and a molecular weight of 478.49 g/mol. Its IUPAC name is 5-[[4-(3-ethyl-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-8-fluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[[4-(3-ethyl-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-8-fluoro-1H-quinolin-2-one
PubChem CID66969673
Molecular FormulaC25H26F4N2O3
Molecular Weight478.49 g/mol
Exact Mass478.19
IUPAC Name5-[[4-(3-ethyl-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-8-fluoro-1H-quinolin-2-one
SMILESCCc1cccc(C(C)C(C)C(O)(/C=N/c2ccc(F)c3[nH]c(=O)ccc23)C(F)(F)F)c1OC
InChIInChI=1S/C25H26F4N2O3/c1-5-16-7-6-8-17(23(16)34-4)14(2)15(3)24(33,25(27,28)29)13-30-20-11-10-19(26)22-18(20)9-12-21(32)31-22/h6-15,33H,5H2,1-4H3,(H,31,32)/b30-13+
InChIKeyDHHWLWZHJQSPPV-VVEOGCPPSA-N
XLogP5.67
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.49
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-ethyl-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-8-fluoro-1H-quinolin-2-one?
The IUPAC name of 5-[[4-(3-ethyl-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-8-fluoro-1H-quinolin-2-one (CID 66969673) is 5-[[4-(3-ethyl-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-8-fluoro-1H-quinolin-2-one.
What is the SMILES notation for 5-[[4-(3-ethyl-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-8-fluoro-1H-quinolin-2-one?
The canonical SMILES for 5-[[4-(3-ethyl-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-8-fluoro-1H-quinolin-2-one is CCc1cccc(C(C)C(C)C(O)(/C=N/c2ccc(F)c3[nH]c(=O)ccc23)C(F)(F)F)c1OC.
What is the InChIKey of 5-[[4-(3-ethyl-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-8-fluoro-1H-quinolin-2-one?
The InChIKey is DHHWLWZHJQSPPV-VVEOGCPPSA-N. The full InChI is InChI=1S/C25H26F4N2O3/c1-5-16-7-6-8-17(23(16)34-4)14(2)15(3)24(33,25(27,28)29)13-30-20-11-10-19(26)22-18(20)9-12-21(32)31-22/h6-15,33H,5H2,1-4H3,(H,31,32)/b30-13+.
What are the key properties of 5-[[4-(3-ethyl-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-8-fluoro-1H-quinolin-2-one?
5-[[4-(3-ethyl-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-8-fluoro-1H-quinolin-2-one has a molecular weight of 478.49 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-ethyl-2-methoxyphenyl)-2-hydroxy-3-methyl-2-(trifluoromethyl)pentylidene]amino]-8-fluoro-1H-quinolin-2-one is sourced from PubChem (CID 66969673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).