methyl 2-(8-ethenyl-4-phenylquinolin-3-yl)acetate;methyl 2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetate

C40H36N2O5 — CID 158495757

IUPACmethyl 2-(8-ethenyl-4-phenylquinolin-3-yl)acetate;methyl 2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetate
SMILESC=Cc1cccc2c(-c3ccccc3)c(CC(=O)OC)cnc12.COC(=O)Cc1cnc2c(CCO)cccc2c1-c1ccccc1
InChIInChI=1S/C20H19NO3.C20H17NO2/c1-24-18(23)12-16-13-21-20-15(10-11-22)8-5-9-17(20)19(16)14-6-3-2-4-7-14;1-3-14-10-7-11-17-19(15-8-5-4-6-9-15)16(12-18(22)23-2)13-21-20(14)17/h2-9,13,22H,10-12H2,1H3;3-11,13H,1,12H2,2H3
InChIKeyHJGNANBCABZHDI-UHFFFAOYSA-N
MW624.74 g/mol
LogP7.41
Rot. Bonds9

About methyl 2-(8-ethenyl-4-phenylquinolin-3-yl)acetate;methyl 2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetate

methyl 2-(8-ethenyl-4-phenylquinolin-3-yl)acetate;methyl 2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetate (PubChem CID 158495757) has the molecular formula C40H36N2O5 and a molecular weight of 624.74 g/mol. Its IUPAC name is methyl 2-(8-ethenyl-4-phenylquinolin-3-yl)acetate;methyl 2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(8-ethenyl-4-phenylquinolin-3-yl)acetate;methyl 2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetate
PubChem CID158495757
Molecular FormulaC40H36N2O5
Molecular Weight624.74 g/mol
Exact Mass624.26
IUPAC Namemethyl 2-(8-ethenyl-4-phenylquinolin-3-yl)acetate;methyl 2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetate
SMILESC=Cc1cccc2c(-c3ccccc3)c(CC(=O)OC)cnc12.COC(=O)Cc1cnc2c(CCO)cccc2c1-c1ccccc1
InChIInChI=1S/C20H19NO3.C20H17NO2/c1-24-18(23)12-16-13-21-20-15(10-11-22)8-5-9-17(20)19(16)14-6-3-2-4-7-14;1-3-14-10-7-11-17-19(15-8-5-4-6-9-15)16(12-18(22)23-2)13-21-20(14)17/h2-9,13,22H,10-12H2,1H3;3-11,13H,1,12H2,2H3
InChIKeyHJGNANBCABZHDI-UHFFFAOYSA-N
XLogP7.41
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-{4-[({3-[3-Benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}methyl)amino]phenyl}acetic acid
CID 16090331
(4-{[{3-[3-Benzyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}(Methyl)Amino]Methyl}Phenyl)Acetic Acid
CID 16090332
[4-({[3-(3-Benzyl-8-Methylquinolin-4-yl)Phenyl]Amino}Methyl)Phenyl]Acetic Acid
CID 16739344
2-(Quinolin-8-yl)acetic acid
CID 16227542
2-[4-(2-Methyl-3-pyridinyl)phenyl]quinoline-4-carboxylic acid
CID 145968108
2-[4-(4-Methyl-3-pyridinyl)phenyl]quinoline-4-carboxylic acid
CID 145969747
2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetic acid
CID 126699513
2-[3-[6-(5-methyl-6-pyridin-3-yl-3-pyridinyl)-5-[(E)-2-phenylethenyl]-3-pyridinyl]phenyl]acetic acid
CID 162671847
8-Methyl-2-pyridin-4-ylquinoline-4-carboxylic acid
CID 3807861
3,5-Di(quinolin-6-yl)benzoic acid
CID 145958411
Ethyl 2,2-difluoro-2-(4-phenylquinolin-3-yl)acetate
CID 164676593
Ethyl 2,2-difluoro-2-(8-methyl-4-phenylquinolin-3-yl)acetate
CID 164677020

Frequently Asked Questions

What is the IUPAC name of methyl 2-(8-ethenyl-4-phenylquinolin-3-yl)acetate;methyl 2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetate?
The IUPAC name of methyl 2-(8-ethenyl-4-phenylquinolin-3-yl)acetate;methyl 2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetate (CID 158495757) is methyl 2-(8-ethenyl-4-phenylquinolin-3-yl)acetate;methyl 2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetate.
What is the SMILES notation for methyl 2-(8-ethenyl-4-phenylquinolin-3-yl)acetate;methyl 2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetate?
The canonical SMILES for methyl 2-(8-ethenyl-4-phenylquinolin-3-yl)acetate;methyl 2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetate is C=Cc1cccc2c(-c3ccccc3)c(CC(=O)OC)cnc12.COC(=O)Cc1cnc2c(CCO)cccc2c1-c1ccccc1.
What is the InChIKey of methyl 2-(8-ethenyl-4-phenylquinolin-3-yl)acetate;methyl 2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetate?
The InChIKey is HJGNANBCABZHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3.C20H17NO2/c1-24-18(23)12-16-13-21-20-15(10-11-22)8-5-9-17(20)19(16)14-6-3-2-4-7-14;1-3-14-10-7-11-17-19(15-8-5-4-6-9-15)16(12-18(22)23-2)13-21-20(14)17/h2-9,13,22H,10-12H2,1H3;3-11,13H,1,12H2,2H3.
What are the key properties of methyl 2-(8-ethenyl-4-phenylquinolin-3-yl)acetate;methyl 2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetate?
methyl 2-(8-ethenyl-4-phenylquinolin-3-yl)acetate;methyl 2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetate has a molecular weight of 624.74 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(8-ethenyl-4-phenylquinolin-3-yl)acetate;methyl 2-[8-(2-hydroxyethyl)-4-phenylquinolin-3-yl]acetate is sourced from PubChem (CID 158495757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).