methyl 3-[2-[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]-7-fluoroquinolin-6-yl]prop-2-enoate

C32H32FNO5S — CID 123697673

IUPACmethyl 3-[2-[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]-7-fluoroquinolin-6-yl]prop-2-enoate
SMILESCCS(=O)(=O)CCCOc1cc(C)c(-c2cccc(-c3ccc4cc(C=CC(=O)OC)c(F)cc4n3)c2)c(C)c1
InChIInChI=1S/C32H32FNO5S/c1-5-40(36,37)15-7-14-39-27-16-21(2)32(22(3)17-27)26-9-6-8-24(19-26)29-12-10-25-18-23(11-13-31(35)38-4)28(33)20-30(25)34-29/h6,8-13,16-20H,5,7,14-15H2,1-4H3
InChIKeyRCQURTIJWMYGNP-UHFFFAOYSA-N
MW561.68 g/mol
LogP6.71
Rot. Bonds10

About methyl 3-[2-[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]-7-fluoroquinolin-6-yl]prop-2-enoate

methyl 3-[2-[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]-7-fluoroquinolin-6-yl]prop-2-enoate (PubChem CID 123697673) has the molecular formula C32H32FNO5S and a molecular weight of 561.68 g/mol. Its IUPAC name is methyl 3-[2-[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]-7-fluoroquinolin-6-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]-7-fluoroquinolin-6-yl]prop-2-enoate
PubChem CID123697673
Molecular FormulaC32H32FNO5S
Molecular Weight561.68 g/mol
Exact Mass561.20
IUPAC Namemethyl 3-[2-[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]-7-fluoroquinolin-6-yl]prop-2-enoate
SMILESCCS(=O)(=O)CCCOc1cc(C)c(-c2cccc(-c3ccc4cc(C=CC(=O)OC)c(F)cc4n3)c2)c(C)c1
InChIInChI=1S/C32H32FNO5S/c1-5-40(36,37)15-7-14-39-27-16-21(2)32(22(3)17-27)26-9-6-8-24(19-26)29-12-10-25-18-23(11-13-31(35)38-4)28(33)20-30(25)34-29/h6,8-13,16-20H,5,7,14-15H2,1-4H3
InChIKeyRCQURTIJWMYGNP-UHFFFAOYSA-N
XLogP6.71
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]-7-fluoroquinolin-6-yl]prop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-[7-fluoro-2-[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]quinolin-6-yl]prop-2-enoate
CID 123231505
4-[2-[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]quinolin-6-yl]butan-2-ol
CID 144792040
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline
CID 72695571
methyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate
CID 89360118
[3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl] trifluoromethanesulfonate
CID 144792078
ethane;fluoro 3-[2-[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]quinolin-6-yl]propanoate
CID 144792071
methyl 3-[2-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 169478909
methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
methyl 3-(6-fluoro-4-methyl-3-pyridinyl)prop-2-enoate
CID 169478778
methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate
CID 18989439
ethyl 3-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)prop-2-enoate
CID 66736918

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]-7-fluoroquinolin-6-yl]prop-2-enoate?
The IUPAC name of methyl 3-[2-[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]-7-fluoroquinolin-6-yl]prop-2-enoate (CID 123697673) is methyl 3-[2-[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]-7-fluoroquinolin-6-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]-7-fluoroquinolin-6-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[2-[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]-7-fluoroquinolin-6-yl]prop-2-enoate is CCS(=O)(=O)CCCOc1cc(C)c(-c2cccc(-c3ccc4cc(C=CC(=O)OC)c(F)cc4n3)c2)c(C)c1.
What is the InChIKey of methyl 3-[2-[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]-7-fluoroquinolin-6-yl]prop-2-enoate?
The InChIKey is RCQURTIJWMYGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FNO5S/c1-5-40(36,37)15-7-14-39-27-16-21(2)32(22(3)17-27)26-9-6-8-24(19-26)29-12-10-25-18-23(11-13-31(35)38-4)28(33)20-30(25)34-29/h6,8-13,16-20H,5,7,14-15H2,1-4H3.
What are the key properties of methyl 3-[2-[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]-7-fluoroquinolin-6-yl]prop-2-enoate?
methyl 3-[2-[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]-7-fluoroquinolin-6-yl]prop-2-enoate has a molecular weight of 561.68 g/mol, XLogP of 6.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]-7-fluoroquinolin-6-yl]prop-2-enoate is sourced from PubChem (CID 123697673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).