ethyl 3-[[4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxo-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate

C31H30F2N2O5S — CID 142967284

IUPACethyl 3-[[4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxo-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate
SMILESC/C=C/C(F)(F)c1cc(=O)[nH]c2ccc(Cc3ccc(S(=O)(=O)NC(CC(=O)OCC)c4ccccc4)cc3)cc12
InChIInChI=1S/C31H30F2N2O5S/c1-3-16-31(32,33)26-19-29(36)34-27-15-12-22(18-25(26)27)17-21-10-13-24(14-11-21)41(38,39)35-28(20-30(37)40-4-2)23-8-6-5-7-9-23/h3,5-16,18-19,28,35H,4,17,20H2,1-2H3,(H,34,36)/b16-3+
InChIKeyQAOJSVVLTLQEOU-HQYXKAPLSA-N
MW580.65 g/mol
LogP5.76
Rot. Bonds11

About ethyl 3-[[4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxo-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate

ethyl 3-[[4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxo-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate (PubChem CID 142967284) has the molecular formula C31H30F2N2O5S and a molecular weight of 580.65 g/mol. Its IUPAC name is ethyl 3-[[4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxo-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxo-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate
PubChem CID142967284
Molecular FormulaC31H30F2N2O5S
Molecular Weight580.65 g/mol
Exact Mass580.18
IUPAC Nameethyl 3-[[4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxo-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate
SMILESC/C=C/C(F)(F)c1cc(=O)[nH]c2ccc(Cc3ccc(S(=O)(=O)NC(CC(=O)OCC)c4ccccc4)cc3)cc12
InChIInChI=1S/C31H30F2N2O5S/c1-3-16-31(32,33)26-19-29(36)34-27-15-12-22(18-25(26)27)17-21-10-13-24(14-11-21)41(38,39)35-28(20-30(37)40-4-2)23-8-6-5-7-9-23/h3,5-16,18-19,28,35H,4,17,20H2,1-2H3,(H,34,36)/b16-3+
InChIKeyQAOJSVVLTLQEOU-HQYXKAPLSA-N
XLogP5.76
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[[4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxo-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxo-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate?
The IUPAC name of ethyl 3-[[4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxo-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate (CID 142967284) is ethyl 3-[[4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxo-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[[4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxo-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[[4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxo-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate is C/C=C/C(F)(F)c1cc(=O)[nH]c2ccc(Cc3ccc(S(=O)(=O)NC(CC(=O)OCC)c4ccccc4)cc3)cc12.
What is the InChIKey of ethyl 3-[[4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxo-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate?
The InChIKey is QAOJSVVLTLQEOU-HQYXKAPLSA-N. The full InChI is InChI=1S/C31H30F2N2O5S/c1-3-16-31(32,33)26-19-29(36)34-27-15-12-22(18-25(26)27)17-21-10-13-24(14-11-21)41(38,39)35-28(20-30(37)40-4-2)23-8-6-5-7-9-23/h3,5-16,18-19,28,35H,4,17,20H2,1-2H3,(H,34,36)/b16-3+.
What are the key properties of ethyl 3-[[4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxo-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate?
ethyl 3-[[4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxo-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate has a molecular weight of 580.65 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxo-1H-quinolin-6-yl]methyl]phenyl]sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 142967284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).