ethane;ethyl 2-(8-bromo-4-phenylquinolin-3-yl)acetate;2-(4-phenylquinolin-3-yl)acetic acid

C38H35BrN2O4 — CID 144822296

IUPACethane;ethyl 2-(8-bromo-4-phenylquinolin-3-yl)acetate;2-(4-phenylquinolin-3-yl)acetic acid
SMILESCC.CCOC(=O)Cc1cnc2c(Br)cccc2c1-c1ccccc1.O=C(O)Cc1cnc2ccccc2c1-c1ccccc1
InChIInChI=1S/C19H16BrNO2.C17H13NO2.C2H6/c1-2-23-17(22)11-14-12-21-19-15(9-6-10-16(19)20)18(14)13-7-4-3-5-8-13;19-16(20)10-13-11-18-15-9-5-4-8-14(15)17(13)12-6-2-1-3-7-12;1-2/h3-10,12H,2,11H2,1H3;1-9,11H,10H2,(H,19,20);1-2H3
InChIKeyLGJZQKXPUZICJH-UHFFFAOYSA-N
MW663.61 g/mol
LogP9.32
Rot. Bonds7

About ethane;ethyl 2-(8-bromo-4-phenylquinolin-3-yl)acetate;2-(4-phenylquinolin-3-yl)acetic acid

ethane;ethyl 2-(8-bromo-4-phenylquinolin-3-yl)acetate;2-(4-phenylquinolin-3-yl)acetic acid (PubChem CID 144822296) has the molecular formula C38H35BrN2O4 and a molecular weight of 663.61 g/mol. Its IUPAC name is ethane;ethyl 2-(8-bromo-4-phenylquinolin-3-yl)acetate;2-(4-phenylquinolin-3-yl)acetic acid.

Molecular Properties

Compound Nameethane;ethyl 2-(8-bromo-4-phenylquinolin-3-yl)acetate;2-(4-phenylquinolin-3-yl)acetic acid
PubChem CID144822296
Molecular FormulaC38H35BrN2O4
Molecular Weight663.61 g/mol
Exact Mass662.18
IUPAC Nameethane;ethyl 2-(8-bromo-4-phenylquinolin-3-yl)acetate;2-(4-phenylquinolin-3-yl)acetic acid
SMILESCC.CCOC(=O)Cc1cnc2c(Br)cccc2c1-c1ccccc1.O=C(O)Cc1cnc2ccccc2c1-c1ccccc1
InChIInChI=1S/C19H16BrNO2.C17H13NO2.C2H6/c1-2-23-17(22)11-14-12-21-19-15(9-6-10-16(19)20)18(14)13-7-4-3-5-8-13;19-16(20)10-13-11-18-15-9-5-4-8-14(15)17(13)12-6-2-1-3-7-12;1-2/h3-10,12H,2,11H2,1H3;1-9,11H,10H2,(H,19,20);1-2H3
InChIKeyLGJZQKXPUZICJH-UHFFFAOYSA-N
XLogP9.32
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.61
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-Bromo-2-(pyridin-3-yl)quinoline-4-carboxylic acid
CID 5020834
8-Bromo-6-fluoro-2-pyridin-4-ylquinoline-4-carboxylic acid
CID 60983862
8-Bromo-6-fluoro-2-pyridin-3-ylquinoline-4-carboxylic acid
CID 60983863
8-Bromo-2-(5-fluoro-3-pyridinyl)quinoline-4-carboxylic acid
CID 108427675
5-Bromoisoquinoline;ethyl 2-isoquinolin-5-ylacetate
CID 69652187
Ethyl 2-(5-bromoisoquinolin-1-yl)-2-isoquinolin-5-ylacetate
CID 69652190
Ethyl 2-(1-phenylisoquinolin-5-yl)acetate;2-(1-phenylisoquinolin-5-yl)acetic acid
CID 70598810
2-(6-Bromoquinolin-3-yl)acetic acid
CID 82667210
Methyl 2-(8-bromo-4-phenylquinolin-3-yl)acetate
CID 117999359
Ethyl 2-[4-(3-bromophenyl)quinolin-3-yl]acetate
CID 117999463
6-Bromo-3-methyl-2-pyridin-4-ylquinoline-4-carboxylic acid
CID 118947861
Ethyl 2-(8-bromo-4-phenylquinolin-3-yl)acetate
CID 123747455

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-(8-bromo-4-phenylquinolin-3-yl)acetate;2-(4-phenylquinolin-3-yl)acetic acid?
The IUPAC name of ethane;ethyl 2-(8-bromo-4-phenylquinolin-3-yl)acetate;2-(4-phenylquinolin-3-yl)acetic acid (CID 144822296) is ethane;ethyl 2-(8-bromo-4-phenylquinolin-3-yl)acetate;2-(4-phenylquinolin-3-yl)acetic acid.
What is the SMILES notation for ethane;ethyl 2-(8-bromo-4-phenylquinolin-3-yl)acetate;2-(4-phenylquinolin-3-yl)acetic acid?
The canonical SMILES for ethane;ethyl 2-(8-bromo-4-phenylquinolin-3-yl)acetate;2-(4-phenylquinolin-3-yl)acetic acid is CC.CCOC(=O)Cc1cnc2c(Br)cccc2c1-c1ccccc1.O=C(O)Cc1cnc2ccccc2c1-c1ccccc1.
What is the InChIKey of ethane;ethyl 2-(8-bromo-4-phenylquinolin-3-yl)acetate;2-(4-phenylquinolin-3-yl)acetic acid?
The InChIKey is LGJZQKXPUZICJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO2.C17H13NO2.C2H6/c1-2-23-17(22)11-14-12-21-19-15(9-6-10-16(19)20)18(14)13-7-4-3-5-8-13;19-16(20)10-13-11-18-15-9-5-4-8-14(15)17(13)12-6-2-1-3-7-12;1-2/h3-10,12H,2,11H2,1H3;1-9,11H,10H2,(H,19,20);1-2H3.
What are the key properties of ethane;ethyl 2-(8-bromo-4-phenylquinolin-3-yl)acetate;2-(4-phenylquinolin-3-yl)acetic acid?
ethane;ethyl 2-(8-bromo-4-phenylquinolin-3-yl)acetate;2-(4-phenylquinolin-3-yl)acetic acid has a molecular weight of 663.61 g/mol, XLogP of 9.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-(8-bromo-4-phenylquinolin-3-yl)acetate;2-(4-phenylquinolin-3-yl)acetic acid is sourced from PubChem (CID 144822296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).