1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-[(E)-3-oxobut-1-enyl]-3,4-dihydroquinolin-2-one

C23H19F6NO3 — CID 90011015

IUPAC1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-[(E)-3-oxobut-1-enyl]-3,4-dihydroquinolin-2-one
SMILESCC(=O)/C=C/c1ccc2c(c1)CCC(=O)N2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C23H19F6NO3/c1-14(31)2-3-15-6-10-19-17(12-15)7-11-20(32)30(19)13-16-4-8-18(9-5-16)21(33,22(24,25)26)23(27,28)29/h2-6,8-10,12,33H,7,11,13H2,1H3/b3-2+
InChIKeyWZDOPOKBASUIBN-NSCUHMNNSA-N
MW471.40 g/mol
LogP5.08
Rot. Bonds5

About 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-[(E)-3-oxobut-1-enyl]-3,4-dihydroquinolin-2-one

1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-[(E)-3-oxobut-1-enyl]-3,4-dihydroquinolin-2-one (PubChem CID 90011015) has the molecular formula C23H19F6NO3 and a molecular weight of 471.40 g/mol. Its IUPAC name is 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-[(E)-3-oxobut-1-enyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-[(E)-3-oxobut-1-enyl]-3,4-dihydroquinolin-2-one
PubChem CID90011015
Molecular FormulaC23H19F6NO3
Molecular Weight471.40 g/mol
Exact Mass471.13
IUPAC Name1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-[(E)-3-oxobut-1-enyl]-3,4-dihydroquinolin-2-one
SMILESCC(=O)/C=C/c1ccc2c(c1)CCC(=O)N2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C23H19F6NO3/c1-14(31)2-3-15-6-10-19-17(12-15)7-11-20(32)30(19)13-16-4-8-18(9-5-16)21(33,22(24,25)26)23(27,28)29/h2-6,8-10,12,33H,7,11,13H2,1H3/b3-2+
InChIKeyWZDOPOKBASUIBN-NSCUHMNNSA-N
XLogP5.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-[(E)-3-oxobut-1-enyl]-3,4-dihydroquinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-[(E)-3-oxobut-1-enyl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-[(E)-3-oxobut-1-enyl]-3,4-dihydroquinolin-2-one (CID 90011015) is 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-[(E)-3-oxobut-1-enyl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-[(E)-3-oxobut-1-enyl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-[(E)-3-oxobut-1-enyl]-3,4-dihydroquinolin-2-one is CC(=O)/C=C/c1ccc2c(c1)CCC(=O)N2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-[(E)-3-oxobut-1-enyl]-3,4-dihydroquinolin-2-one?
The InChIKey is WZDOPOKBASUIBN-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H19F6NO3/c1-14(31)2-3-15-6-10-19-17(12-15)7-11-20(32)30(19)13-16-4-8-18(9-5-16)21(33,22(24,25)26)23(27,28)29/h2-6,8-10,12,33H,7,11,13H2,1H3/b3-2+.
What are the key properties of 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-[(E)-3-oxobut-1-enyl]-3,4-dihydroquinolin-2-one?
1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-[(E)-3-oxobut-1-enyl]-3,4-dihydroquinolin-2-one has a molecular weight of 471.40 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-[(E)-3-oxobut-1-enyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 90011015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).