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

C28H24ClNO3 — CID 67744067

IUPACmethyl 2-[(3S)-3-[2-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate
SMILESCOC(=O)c1ccccc1CC[C@H](O)c1ccccc1C=Cc1ccc2ccc(Cl)cc2n1
InChIInChI=1S/C28H24ClNO3/c1-33-28(32)25-9-5-3-7-20(25)13-17-27(31)24-8-4-2-6-19(24)11-15-23-16-12-21-10-14-22(29)18-26(21)30-23/h2-12,14-16,18,27,31H,13,17H2,1H3/t27-/m0/s1
InChIKeyGXOBXKRQWJKWED-MHZLTWQESA-N
MW457.96 g/mol
LogP6.51
Rot. Bonds7

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

methyl 2-[(3S)-3-[2-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate (PubChem CID 67744067) has the molecular formula C28H24ClNO3 and a molecular weight of 457.96 g/mol. Its IUPAC name is methyl 2-[(3S)-3-[2-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3S)-3-[2-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate
PubChem CID67744067
Molecular FormulaC28H24ClNO3
Molecular Weight457.96 g/mol
Exact Mass457.14
IUPAC Namemethyl 2-[(3S)-3-[2-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate
SMILESCOC(=O)c1ccccc1CC[C@H](O)c1ccccc1C=Cc1ccc2ccc(Cl)cc2n1
InChIInChI=1S/C28H24ClNO3/c1-33-28(32)25-9-5-3-7-20(25)13-17-27(31)24-8-4-2-6-19(24)11-15-23-16-12-21-10-14-22(29)18-26(21)30-23/h2-12,14-16,18,27,31H,13,17H2,1H3/t27-/m0/s1
InChIKeyGXOBXKRQWJKWED-MHZLTWQESA-N
XLogP6.51
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-3-[2-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate?
The IUPAC name of methyl 2-[(3S)-3-[2-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate (CID 67744067) is methyl 2-[(3S)-3-[2-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate.
What is the SMILES notation for methyl 2-[(3S)-3-[2-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate?
The canonical SMILES for methyl 2-[(3S)-3-[2-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate is COC(=O)c1ccccc1CC[C@H](O)c1ccccc1C=Cc1ccc2ccc(Cl)cc2n1.
What is the InChIKey of methyl 2-[(3S)-3-[2-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate?
The InChIKey is GXOBXKRQWJKWED-MHZLTWQESA-N. The full InChI is InChI=1S/C28H24ClNO3/c1-33-28(32)25-9-5-3-7-20(25)13-17-27(31)24-8-4-2-6-19(24)11-15-23-16-12-21-10-14-22(29)18-26(21)30-23/h2-12,14-16,18,27,31H,13,17H2,1H3/t27-/m0/s1.
What are the key properties of methyl 2-[(3S)-3-[2-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate?
methyl 2-[(3S)-3-[2-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate has a molecular weight of 457.96 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-3-[2-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate is sourced from PubChem (CID 67744067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).