2-[2-(4-methoxyphenoxy)ethyl]isoindole-5-carboxylic acid

C18H17NO4 — CID 94778606

IUPAC2-[2-(4-methoxyphenoxy)ethyl]isoindole-5-carboxylic acid
SMILESCOc1ccc(OCCn2cc3ccc(C(=O)O)cc3c2)cc1
InChIInChI=1S/C18H17NO4/c1-22-16-4-6-17(7-5-16)23-9-8-19-11-14-3-2-13(18(20)21)10-15(14)12-19/h2-7,10-12H,8-9H2,1H3,(H,20,21)
InChIKeyVHKMGWHSVLWKKC-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.43
Rot. Bonds6

About 2-[2-(4-methoxyphenoxy)ethyl]isoindole-5-carboxylic acid

2-[2-(4-methoxyphenoxy)ethyl]isoindole-5-carboxylic acid (PubChem CID 94778606) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenoxy)ethyl]isoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-methoxyphenoxy)ethyl]isoindole-5-carboxylic acid
PubChem CID94778606
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name2-[2-(4-methoxyphenoxy)ethyl]isoindole-5-carboxylic acid
SMILESCOc1ccc(OCCn2cc3ccc(C(=O)O)cc3c2)cc1
InChIInChI=1S/C18H17NO4/c1-22-16-4-6-17(7-5-16)23-9-8-19-11-14-3-2-13(18(20)21)10-15(14)12-19/h2-7,10-12H,8-9H2,1H3,(H,20,21)
InChIKeyVHKMGWHSVLWKKC-UHFFFAOYSA-N
XLogP3.43
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-hydroxyethyl)isoindole-5-carboxylic acid
CID 82163606
2-(2-carboxyethyl)isoindole-5-carboxylic acid
CID 82163654
2-[2-(dimethylamino)ethyl]isoindole-5-carboxylic acid
CID 82163667
2-[(2-methoxyphenyl)methyl]isoindole-5-carboxylic acid
CID 82163637
2-(2-methylpropyl)isoindole-5-carboxylic acid
CID 82163612
5-[5-[4-(4-methoxyphenyl)phenoxy]pentoxy]benzene-1,3-dicarboxylic acid
CID 100977518
cyclopropyl-[1-[2-(4-methoxyphenoxy)ethyl]pyrrol-3-yl]methanone
CID 79108495
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
N-[1-[2-(4-methoxyphenoxy)ethyl]piperidin-4-yl]benzamide
CID 33103457
2-[(4-methoxyphenoxy)methyl]-1-benzofuran-6-carboxylic acid
CID 117179469
6-(2-fluoroethoxy)naphthalene-2-carboxylic acid
CID 134093258
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenoxy)ethyl]isoindole-5-carboxylic acid?
The IUPAC name of 2-[2-(4-methoxyphenoxy)ethyl]isoindole-5-carboxylic acid (CID 94778606) is 2-[2-(4-methoxyphenoxy)ethyl]isoindole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(4-methoxyphenoxy)ethyl]isoindole-5-carboxylic acid?
The canonical SMILES for 2-[2-(4-methoxyphenoxy)ethyl]isoindole-5-carboxylic acid is COc1ccc(OCCn2cc3ccc(C(=O)O)cc3c2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenoxy)ethyl]isoindole-5-carboxylic acid?
The InChIKey is VHKMGWHSVLWKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-22-16-4-6-17(7-5-16)23-9-8-19-11-14-3-2-13(18(20)21)10-15(14)12-19/h2-7,10-12H,8-9H2,1H3,(H,20,21).
What are the key properties of 2-[2-(4-methoxyphenoxy)ethyl]isoindole-5-carboxylic acid?
2-[2-(4-methoxyphenoxy)ethyl]isoindole-5-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenoxy)ethyl]isoindole-5-carboxylic acid is sourced from PubChem (CID 94778606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).