4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid

C34H36ClNO3S — CID 54058708

IUPAC4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid
SMILESCC(CS[C@H](CCc1ccccc1C(C)(C)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)CC(=O)O
InChIInChI=1S/C34H36ClNO3S/c1-23(19-33(37)38)22-40-32(18-14-25-8-4-5-10-30(25)34(2,3)39)27-9-6-7-24(20-27)11-16-29-17-13-26-12-15-28(35)21-31(26)36-29/h4-13,15-17,20-21,23,32,39H,14,18-19,22H2,1-3H3,(H,37,38)/t23?,32-/m1/s1
InChIKeyLYCPHHZEVQVAHK-CXMIBLNGSA-N
MW574.19 g/mol
LogP8.80
Rot. Bonds12

About 4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid

4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid (PubChem CID 54058708) has the molecular formula C34H36ClNO3S and a molecular weight of 574.19 g/mol. Its IUPAC name is 4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid
PubChem CID54058708
Molecular FormulaC34H36ClNO3S
Molecular Weight574.19 g/mol
Exact Mass573.21
IUPAC Name4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid
SMILESCC(CS[C@H](CCc1ccccc1C(C)(C)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)CC(=O)O
InChIInChI=1S/C34H36ClNO3S/c1-23(19-33(37)38)22-40-32(18-14-25-8-4-5-10-30(25)34(2,3)39)27-9-6-7-24(20-27)11-16-29-17-13-26-12-15-28(35)21-31(26)36-29/h4-13,15-17,20-21,23,32,39H,14,18-19,22H2,1-3H3,(H,37,38)/t23?,32-/m1/s1
InChIKeyLYCPHHZEVQVAHK-CXMIBLNGSA-N
XLogP8.80
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.19
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of 4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid (CID 54058708) is 4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid is CC(CS[C@H](CCc1ccccc1C(C)(C)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)CC(=O)O.
What is the InChIKey of 4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is LYCPHHZEVQVAHK-CXMIBLNGSA-N. The full InChI is InChI=1S/C34H36ClNO3S/c1-23(19-33(37)38)22-40-32(18-14-25-8-4-5-10-30(25)34(2,3)39)27-9-6-7-24(20-27)11-16-29-17-13-26-12-15-28(35)21-31(26)36-29/h4-13,15-17,20-21,23,32,39H,14,18-19,22H2,1-3H3,(H,37,38)/t23?,32-/m1/s1.
What are the key properties of 4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid?
4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 574.19 g/mol, XLogP of 8.80, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 54058708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).