methyl 3-[7-fluoro-2-[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]quinolin-6-yl]prop-2-enoate

C30H28FNO5S — CID 123231505

IUPACmethyl 3-[7-fluoro-2-[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]quinolin-6-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cc2ccc(-c3cccc(-c4ccc(OCCCS(C)(=O)=O)cc4C)c3)nc2cc1F
InChIInChI=1S/C30H28FNO5S/c1-20-16-25(37-14-5-15-38(3,34)35)10-11-26(20)21-6-4-7-23(17-21)28-12-8-24-18-22(9-13-30(33)36-2)27(31)19-29(24)32-28/h4,6-13,16-19H,5,14-15H2,1-3H3
InChIKeyUWUZNIJNGVTVKL-UHFFFAOYSA-N
MW533.62 g/mol
LogP6.02
Rot. Bonds9

About methyl 3-[7-fluoro-2-[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]quinolin-6-yl]prop-2-enoate

methyl 3-[7-fluoro-2-[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]quinolin-6-yl]prop-2-enoate (PubChem CID 123231505) has the molecular formula C30H28FNO5S and a molecular weight of 533.62 g/mol. Its IUPAC name is methyl 3-[7-fluoro-2-[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]quinolin-6-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[7-fluoro-2-[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]quinolin-6-yl]prop-2-enoate
PubChem CID123231505
Molecular FormulaC30H28FNO5S
Molecular Weight533.62 g/mol
Exact Mass533.17
IUPAC Namemethyl 3-[7-fluoro-2-[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]quinolin-6-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cc2ccc(-c3cccc(-c4ccc(OCCCS(C)(=O)=O)cc4C)c3)nc2cc1F
InChIInChI=1S/C30H28FNO5S/c1-20-16-25(37-14-5-15-38(3,34)35)10-11-26(20)21-6-4-7-23(17-21)28-12-8-24-18-22(9-13-30(33)36-2)27(31)19-29(24)32-28/h4,6-13,16-19H,5,14-15H2,1-3H3
InChIKeyUWUZNIJNGVTVKL-UHFFFAOYSA-N
XLogP6.02
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 56.02
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-[7-fluoro-2-[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]quinolin-6-yl]prop-2-enoate with MolForge

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Related Compounds

methyl 3-[2-[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]-7-fluoroquinolin-6-yl]prop-2-enoate
CID 123697673
2-[2-fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid
CID 155550483
methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate
CID 18989439
2-methyl-4-(3-methylsulfonylpropoxy)phenol
CID 70926847
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
methyl 3-[2-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 169478909
methyl (E)-3-[4-amino-5-[2-(5-bromo-2-methylphenyl)-2-hydroxyethoxy]-2-fluorophenyl]prop-2-enoate
CID 141457256
1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene
CID 81301844
3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline
CID 72695571
methyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate
CID 89360118
6-methoxy-2-(6-octoxynaphthalen-2-yl)quinoline
CID 122228076
methyl 3-(2-amino-3-fluorophenyl)prop-2-enoate
CID 85435170

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-fluoro-2-[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]quinolin-6-yl]prop-2-enoate?
The IUPAC name of methyl 3-[7-fluoro-2-[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]quinolin-6-yl]prop-2-enoate (CID 123231505) is methyl 3-[7-fluoro-2-[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]quinolin-6-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[7-fluoro-2-[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]quinolin-6-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[7-fluoro-2-[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]quinolin-6-yl]prop-2-enoate is COC(=O)C=Cc1cc2ccc(-c3cccc(-c4ccc(OCCCS(C)(=O)=O)cc4C)c3)nc2cc1F.
What is the InChIKey of methyl 3-[7-fluoro-2-[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]quinolin-6-yl]prop-2-enoate?
The InChIKey is UWUZNIJNGVTVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FNO5S/c1-20-16-25(37-14-5-15-38(3,34)35)10-11-26(20)21-6-4-7-23(17-21)28-12-8-24-18-22(9-13-30(33)36-2)27(31)19-29(24)32-28/h4,6-13,16-19H,5,14-15H2,1-3H3.
What are the key properties of methyl 3-[7-fluoro-2-[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]quinolin-6-yl]prop-2-enoate?
methyl 3-[7-fluoro-2-[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]quinolin-6-yl]prop-2-enoate has a molecular weight of 533.62 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7-fluoro-2-[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]quinolin-6-yl]prop-2-enoate is sourced from PubChem (CID 123231505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).