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

C29H26ClNO3 — CID 89272727

IUPACmethyl 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CC[C@H](O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C29H26ClNO3/c1-34-29(33)18-23-7-3-2-6-21(23)12-16-28(32)24-8-4-5-20(17-24)9-14-26-15-11-22-10-13-25(30)19-27(22)31-26/h2-11,13-15,17,19,28,32H,12,16,18H2,1H3/b14-9+/t28-/m0/s1
InChIKeyJUIWIXBKESMUKX-CWBDRXANSA-N
MW471.98 g/mol
LogP6.44
Rot. Bonds8

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

methyl 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]phenyl]acetate (PubChem CID 89272727) has the molecular formula C29H26ClNO3 and a molecular weight of 471.98 g/mol. Its IUPAC name is methyl 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]phenyl]acetate
PubChem CID89272727
Molecular FormulaC29H26ClNO3
Molecular Weight471.98 g/mol
Exact Mass471.16
IUPAC Namemethyl 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CC[C@H](O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C29H26ClNO3/c1-34-29(33)18-23-7-3-2-6-21(23)12-16-28(32)24-8-4-5-20(17-24)9-14-26-15-11-22-10-13-25(30)19-27(22)31-26/h2-11,13-15,17,19,28,32H,12,16,18H2,1H3/b14-9+/t28-/m0/s1
InChIKeyJUIWIXBKESMUKX-CWBDRXANSA-N
XLogP6.44
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.98
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]phenyl]acetate (CID 89272727) is methyl 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]phenyl]acetate is COC(=O)Cc1ccccc1CC[C@H](O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of methyl 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]phenyl]acetate?
The InChIKey is JUIWIXBKESMUKX-CWBDRXANSA-N. The full InChI is InChI=1S/C29H26ClNO3/c1-34-29(33)18-23-7-3-2-6-21(23)12-16-28(32)24-8-4-5-20(17-24)9-14-26-15-11-22-10-13-25(30)19-27(22)31-26/h2-11,13-15,17,19,28,32H,12,16,18H2,1H3/b14-9+/t28-/m0/s1.
What are the key properties of methyl 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]phenyl]acetate?
methyl 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]phenyl]acetate has a molecular weight of 471.98 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]phenyl]acetate is sourced from PubChem (CID 89272727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).