methyl 2-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate

C28H24ClNO3 — CID 67602047

IUPACmethyl 2-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate
SMILESCC[C@](O)(c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)c1ccccc1C(=O)OC
InChIInChI=1S/C28H24ClNO3/c1-3-28(32,25-10-5-4-9-24(25)27(31)33-2)21-8-6-7-19(17-21)11-15-23-16-13-20-12-14-22(29)18-26(20)30-23/h4-18,32H,3H2,1-2H3/t28-/m0/s1
InChIKeyCJBARPMYCQOMFW-NDEPHWFRSA-N
MW457.96 g/mol
LogP6.49
Rot. Bonds6

About methyl 2-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate

methyl 2-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate (PubChem CID 67602047) has the molecular formula C28H24ClNO3 and a molecular weight of 457.96 g/mol. Its IUPAC name is methyl 2-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate
PubChem CID67602047
Molecular FormulaC28H24ClNO3
Molecular Weight457.96 g/mol
Exact Mass457.14
IUPAC Namemethyl 2-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate
SMILESCC[C@](O)(c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)c1ccccc1C(=O)OC
InChIInChI=1S/C28H24ClNO3/c1-3-28(32,25-10-5-4-9-24(25)27(31)33-2)21-8-6-7-19(17-21)11-15-23-16-13-20-12-14-22(29)18-26(20)30-23/h4-18,32H,3H2,1-2H3/t28-/m0/s1
InChIKeyCJBARPMYCQOMFW-NDEPHWFRSA-N
XLogP6.49
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate?
The IUPAC name of methyl 2-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate (CID 67602047) is methyl 2-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate.
What is the SMILES notation for methyl 2-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate?
The canonical SMILES for methyl 2-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate is CC[C@](O)(c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate?
The InChIKey is CJBARPMYCQOMFW-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H24ClNO3/c1-3-28(32,25-10-5-4-9-24(25)27(31)33-2)21-8-6-7-19(17-21)11-15-23-16-13-20-12-14-22(29)18-26(20)30-23/h4-18,32H,3H2,1-2H3/t28-/m0/s1.
What are the key properties of methyl 2-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate?
methyl 2-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate has a molecular weight of 457.96 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate is sourced from PubChem (CID 67602047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).