ethyl 2-(1-phenylisoquinolin-5-yl)acetate;2-(1-phenylisoquinolin-5-yl)acetic acid

C36H30N2O4 — CID 70598810

IUPACethyl 2-(1-phenylisoquinolin-5-yl)acetate;2-(1-phenylisoquinolin-5-yl)acetic acid
SMILESCCOC(=O)Cc1cccc2c(-c3ccccc3)nccc12.O=C(O)Cc1cccc2c(-c3ccccc3)nccc12
InChIInChI=1S/C19H17NO2.C17H13NO2/c1-2-22-18(21)13-15-9-6-10-17-16(15)11-12-20-19(17)14-7-4-3-5-8-14;19-16(20)11-13-7-4-8-15-14(13)9-10-18-17(15)12-5-2-1-3-6-12/h3-12H,2,13H2,1H3;1-10H,11H2,(H,19,20)
InChIKeyJZRBLSLXUPWVJM-UHFFFAOYSA-N
MW554.65 g/mol
LogP7.54
Rot. Bonds7

About ethyl 2-(1-phenylisoquinolin-5-yl)acetate;2-(1-phenylisoquinolin-5-yl)acetic acid

ethyl 2-(1-phenylisoquinolin-5-yl)acetate;2-(1-phenylisoquinolin-5-yl)acetic acid (PubChem CID 70598810) has the molecular formula C36H30N2O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is ethyl 2-(1-phenylisoquinolin-5-yl)acetate;2-(1-phenylisoquinolin-5-yl)acetic acid.

Molecular Properties

Compound Nameethyl 2-(1-phenylisoquinolin-5-yl)acetate;2-(1-phenylisoquinolin-5-yl)acetic acid
PubChem CID70598810
Molecular FormulaC36H30N2O4
Molecular Weight554.65 g/mol
Exact Mass554.22
IUPAC Nameethyl 2-(1-phenylisoquinolin-5-yl)acetate;2-(1-phenylisoquinolin-5-yl)acetic acid
SMILESCCOC(=O)Cc1cccc2c(-c3ccccc3)nccc12.O=C(O)Cc1cccc2c(-c3ccccc3)nccc12
InChIInChI=1S/C19H17NO2.C17H13NO2/c1-2-22-18(21)13-15-9-6-10-17-16(15)11-12-20-19(17)14-7-4-3-5-8-14;19-16(20)11-13-7-4-8-15-14(13)9-10-18-17(15)12-5-2-1-3-6-12/h3-12H,2,13H2,1H3;1-10H,11H2,(H,19,20)
InChIKeyJZRBLSLXUPWVJM-UHFFFAOYSA-N
XLogP7.54
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-phenylisoquinolin-5-yl)acetate;2-(1-phenylisoquinolin-5-yl)acetic acid?
The IUPAC name of ethyl 2-(1-phenylisoquinolin-5-yl)acetate;2-(1-phenylisoquinolin-5-yl)acetic acid (CID 70598810) is ethyl 2-(1-phenylisoquinolin-5-yl)acetate;2-(1-phenylisoquinolin-5-yl)acetic acid.
What is the SMILES notation for ethyl 2-(1-phenylisoquinolin-5-yl)acetate;2-(1-phenylisoquinolin-5-yl)acetic acid?
The canonical SMILES for ethyl 2-(1-phenylisoquinolin-5-yl)acetate;2-(1-phenylisoquinolin-5-yl)acetic acid is CCOC(=O)Cc1cccc2c(-c3ccccc3)nccc12.O=C(O)Cc1cccc2c(-c3ccccc3)nccc12.
What is the InChIKey of ethyl 2-(1-phenylisoquinolin-5-yl)acetate;2-(1-phenylisoquinolin-5-yl)acetic acid?
The InChIKey is JZRBLSLXUPWVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2.C17H13NO2/c1-2-22-18(21)13-15-9-6-10-17-16(15)11-12-20-19(17)14-7-4-3-5-8-14;19-16(20)11-13-7-4-8-15-14(13)9-10-18-17(15)12-5-2-1-3-6-12/h3-12H,2,13H2,1H3;1-10H,11H2,(H,19,20).
What are the key properties of ethyl 2-(1-phenylisoquinolin-5-yl)acetate;2-(1-phenylisoquinolin-5-yl)acetic acid?
ethyl 2-(1-phenylisoquinolin-5-yl)acetate;2-(1-phenylisoquinolin-5-yl)acetic acid has a molecular weight of 554.65 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-phenylisoquinolin-5-yl)acetate;2-(1-phenylisoquinolin-5-yl)acetic acid is sourced from PubChem (CID 70598810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).