methyl 7-[(1S,2S)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-2-methoxyquinoline-3-carboxylate

C38H42F3NO4S — CID 70417822

IUPACmethyl 7-[(1S,2S)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-2-methoxyquinoline-3-carboxylate
SMILESCCCCCCCCCc1cccc(C=C[C@H](Sc2ccc3cc(C(=O)OC)c(OC)nc3c2)[C@@H](O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C38H42F3NO4S/c1-4-5-6-7-8-9-10-13-26-14-11-15-27(22-26)18-21-34(35(43)29-16-12-17-30(23-29)38(39,40)41)47-31-20-19-28-24-32(37(44)46-3)36(45-2)42-33(28)25-31/h11-12,14-25,34-35,43H,4-10,13H2,1-3H3/t34-,35-/m0/s1
InChIKeyKBUVGGIWEQLKRG-PXLJZGITSA-N
MW665.82 g/mol
LogP10.25
Rot. Bonds16

About methyl 7-[(1S,2S)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-2-methoxyquinoline-3-carboxylate

methyl 7-[(1S,2S)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-2-methoxyquinoline-3-carboxylate (PubChem CID 70417822) has the molecular formula C38H42F3NO4S and a molecular weight of 665.82 g/mol. Its IUPAC name is methyl 7-[(1S,2S)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-2-methoxyquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(1S,2S)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-2-methoxyquinoline-3-carboxylate
PubChem CID70417822
Molecular FormulaC38H42F3NO4S
Molecular Weight665.82 g/mol
Exact Mass665.28
IUPAC Namemethyl 7-[(1S,2S)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-2-methoxyquinoline-3-carboxylate
SMILESCCCCCCCCCc1cccc(C=C[C@H](Sc2ccc3cc(C(=O)OC)c(OC)nc3c2)[C@@H](O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C38H42F3NO4S/c1-4-5-6-7-8-9-10-13-26-14-11-15-27(22-26)18-21-34(35(43)29-16-12-17-30(23-29)38(39,40)41)47-31-20-19-28-24-32(37(44)46-3)36(45-2)42-33(28)25-31/h11-12,14-25,34-35,43H,4-10,13H2,1-3H3/t34-,35-/m0/s1
InChIKeyKBUVGGIWEQLKRG-PXLJZGITSA-N
XLogP10.25
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.82
LogP ≤ 510.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-[(1S,2S)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-2-methoxyquinoline-3-carboxylate with MolForge

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Related Compounds

7-[(1S,2R)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-4-oxochromene-2-carboxylic acid
CID 54203528
methyl 7-[(1S)-1-hydroxy-4-(4-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-2-en-2-yl]sulfanyl-4-oxochromene-2-carboxylate
CID 70418547
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate
CID 135375289
(E)-3-[3-(trifluoromethyl)phenyl]-N,N-di(undecyl)prop-2-enamide
CID 5353243
2-propyl-1-[3-(trifluoromethyl)phenyl]pentan-1-ol
CID 115792392
methyl 2-methylsulfanyl-4-octylbenzoate
CID 135375193
2,2,2-trifluoro-N-[3-[3-(3-hydroxyhex-1-enyl)phenyl]propyl]acetamide
CID 91068402
(E)-N-decyl-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5353236
methyl 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate
CID 67270844
2-(4-methoxyphenyl)sulfanyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 17475687
methyl (E,5S,6R)-5,6-dihydroxy-8-[3-[(3R)-3-hydroxyoctyl]phenyl]oct-7-enoate
CID 129271961

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2S)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-2-methoxyquinoline-3-carboxylate?
The IUPAC name of methyl 7-[(1S,2S)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-2-methoxyquinoline-3-carboxylate (CID 70417822) is methyl 7-[(1S,2S)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-2-methoxyquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-[(1S,2S)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-2-methoxyquinoline-3-carboxylate?
The canonical SMILES for methyl 7-[(1S,2S)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-2-methoxyquinoline-3-carboxylate is CCCCCCCCCc1cccc(C=C[C@H](Sc2ccc3cc(C(=O)OC)c(OC)nc3c2)[C@@H](O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of methyl 7-[(1S,2S)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-2-methoxyquinoline-3-carboxylate?
The InChIKey is KBUVGGIWEQLKRG-PXLJZGITSA-N. The full InChI is InChI=1S/C38H42F3NO4S/c1-4-5-6-7-8-9-10-13-26-14-11-15-27(22-26)18-21-34(35(43)29-16-12-17-30(23-29)38(39,40)41)47-31-20-19-28-24-32(37(44)46-3)36(45-2)42-33(28)25-31/h11-12,14-25,34-35,43H,4-10,13H2,1-3H3/t34-,35-/m0/s1.
What are the key properties of methyl 7-[(1S,2S)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-2-methoxyquinoline-3-carboxylate?
methyl 7-[(1S,2S)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-2-methoxyquinoline-3-carboxylate has a molecular weight of 665.82 g/mol, XLogP of 10.25, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2S)-1-hydroxy-4-(3-nonylphenyl)-1-[3-(trifluoromethyl)phenyl]but-3-en-2-yl]sulfanyl-2-methoxyquinoline-3-carboxylate is sourced from PubChem (CID 70417822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).