methyl 2-[3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenyl]acetate

C27H23ClN2O2 — CID 139809581

IUPACmethyl 2-[3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(CNc2cccc(C=Cc3ccc4ccc(Cl)cc4n3)c2)c1
InChIInChI=1S/C27H23ClN2O2/c1-32-27(31)16-20-5-2-6-21(14-20)18-29-25-7-3-4-19(15-25)8-12-24-13-10-22-9-11-23(28)17-26(22)30-24/h2-15,17,29H,16,18H2,1H3
InChIKeyMPBDHLQLWGPQLH-UHFFFAOYSA-N
MW442.95 g/mol
LogP6.39
Rot. Bonds7

About methyl 2-[3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenyl]acetate

methyl 2-[3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenyl]acetate (PubChem CID 139809581) has the molecular formula C27H23ClN2O2 and a molecular weight of 442.95 g/mol. Its IUPAC name is methyl 2-[3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenyl]acetate
PubChem CID139809581
Molecular FormulaC27H23ClN2O2
Molecular Weight442.95 g/mol
Exact Mass442.14
IUPAC Namemethyl 2-[3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(CNc2cccc(C=Cc3ccc4ccc(Cl)cc4n3)c2)c1
InChIInChI=1S/C27H23ClN2O2/c1-32-27(31)16-20-5-2-6-21(14-20)18-29-25-7-3-4-19(15-25)8-12-24-13-10-22-9-11-23(28)17-26(22)30-24/h2-15,17,29H,16,18H2,1H3
InChIKeyMPBDHLQLWGPQLH-UHFFFAOYSA-N
XLogP6.39
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.95
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]-2-methylpropanoic acid
CID 67690299
methyl 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]phenyl]acetate
CID 89272727
ethanethioic S-acid;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate
CID 143462009
ethane;methanethiol;methyl 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate
CID 143462008
1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propan-2-ol
CID 77196103
2-[2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol;methyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate
CID 143128470
methyl 3-[(R)-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate
CID 93477630
methyl 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate
CID 67270844
methyl 2-[2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate
CID 123293527
7-chloro-2-[2-(3-methylphenyl)ethenyl]quinoline
CID 73429919
[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(2,2-dimethylpropanoyloxy)propan-2-yl]phenyl]propyl] 2,2-dimethylpropanoate
CID 142700664
methyl 2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(3-hydroxypropyl)benzoate;hydrate
CID 68854399

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenyl]acetate (CID 139809581) is methyl 2-[3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenyl]acetate is COC(=O)Cc1cccc(CNc2cccc(C=Cc3ccc4ccc(Cl)cc4n3)c2)c1.
What is the InChIKey of methyl 2-[3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenyl]acetate?
The InChIKey is MPBDHLQLWGPQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O2/c1-32-27(31)16-20-5-2-6-21(14-20)18-29-25-7-3-4-19(15-25)8-12-24-13-10-22-9-11-23(28)17-26(22)30-24/h2-15,17,29H,16,18H2,1H3.
What are the key properties of methyl 2-[3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenyl]acetate?
methyl 2-[3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenyl]acetate has a molecular weight of 442.95 g/mol, XLogP of 6.39, 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]anilino]methyl]phenyl]acetate is sourced from PubChem (CID 139809581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).