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

C28H24ClNO3 — CID 67270844

IUPACmethyl 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate
SMILESCOC(=O)c1ccccc1C(O)CCc1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C28H24ClNO3/c1-33-28(32)25-8-3-2-7-24(25)27(31)16-10-20-6-4-5-19(17-20)9-14-23-15-12-21-11-13-22(29)18-26(21)30-23/h2-9,11-15,17-18,27,31H,10,16H2,1H3
InChIKeyOGDBALYPYIDVID-UHFFFAOYSA-N
MW457.96 g/mol
LogP6.51
Rot. Bonds7

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

methyl 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate (PubChem CID 67270844) has the molecular formula C28H24ClNO3 and a molecular weight of 457.96 g/mol. Its IUPAC name is methyl 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate
PubChem CID67270844
Molecular FormulaC28H24ClNO3
Molecular Weight457.96 g/mol
Exact Mass457.14
IUPAC Namemethyl 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate
SMILESCOC(=O)c1ccccc1C(O)CCc1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C28H24ClNO3/c1-33-28(32)25-8-3-2-7-24(25)27(31)16-10-20-6-4-5-19(17-20)9-14-23-15-12-21-11-13-22(29)18-26(21)30-23/h2-9,11-15,17-18,27,31H,10,16H2,1H3
InChIKeyOGDBALYPYIDVID-UHFFFAOYSA-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

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

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Related Compounds

ethane;methanethiol;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate
CID 143462008
ethanethioic S-acid;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate
CID 143462009
methyl 2-[(3S)-3-[2-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate
CID 67744067
methyl 2-[(3R)-3-acetyloxy-1-bromo-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate
CID 71312970
methyl 2-[(1S,3S)-3-acetyloxy-1-bromo-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate
CID 124506509
methyl 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]phenyl]acetate
CID 89272727
2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid
CID 146452492
methyl 2-[2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate
CID 123293527
methyl 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(3-hydroxypropyl)benzoate;hydrate
CID 68854399
methyl 2-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate
CID 67602047
1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propan-2-ol
CID 77196103
methyl 2-[3-[(R)-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-cyclopropylmethyl]sulfanylpropyl]benzoate
CID 86631018

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate?
The IUPAC name of methyl 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate (CID 67270844) is methyl 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate.
What is the SMILES notation for methyl 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate?
The canonical SMILES for methyl 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate is COC(=O)c1ccccc1C(O)CCc1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of methyl 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate?
The InChIKey is OGDBALYPYIDVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO3/c1-33-28(32)25-8-3-2-7-24(25)27(31)16-10-20-6-4-5-19(17-20)9-14-23-15-12-21-11-13-22(29)18-26(21)30-23/h2-9,11-15,17-18,27,31H,10,16H2,1H3.
What are the key properties of methyl 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate?
methyl 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-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-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate is sourced from PubChem (CID 67270844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).