2-[4-(2-hydroxyethoxy)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid

C27H29NO5 — CID 129146948

IUPAC2-[4-(2-hydroxyethoxy)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid
SMILESCc1cccc(CCOc2cc(NC3(C(=O)O)Cc4ccccc4C3)ccc2OCCO)c1
InChIInChI=1S/C27H29NO5/c1-19-5-4-6-20(15-19)11-13-32-25-16-23(9-10-24(25)33-14-12-29)28-27(26(30)31)17-21-7-2-3-8-22(21)18-27/h2-10,15-16,28-29H,11-14,17-18H2,1H3,(H,30,31)
InChIKeyBDIFDLWLEVPENE-UHFFFAOYSA-N
MW447.53 g/mol
LogP4.02
Rot. Bonds10

About 2-[4-(2-hydroxyethoxy)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid

2-[4-(2-hydroxyethoxy)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 129146948) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethoxy)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-hydroxyethoxy)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID129146948
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name2-[4-(2-hydroxyethoxy)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid
SMILESCc1cccc(CCOc2cc(NC3(C(=O)O)Cc4ccccc4C3)ccc2OCCO)c1
InChIInChI=1S/C27H29NO5/c1-19-5-4-6-20(15-19)11-13-32-25-16-23(9-10-24(25)33-14-12-29)28-27(26(30)31)17-21-7-2-3-8-22(21)18-27/h2-10,15-16,28-29H,11-14,17-18H2,1H3,(H,30,31)
InChIKeyBDIFDLWLEVPENE-UHFFFAOYSA-N
XLogP4.02
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethoxy)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[4-(2-hydroxyethoxy)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid (CID 129146948) is 2-[4-(2-hydroxyethoxy)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[4-(2-hydroxyethoxy)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[4-(2-hydroxyethoxy)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid is Cc1cccc(CCOc2cc(NC3(C(=O)O)Cc4ccccc4C3)ccc2OCCO)c1.
What is the InChIKey of 2-[4-(2-hydroxyethoxy)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is BDIFDLWLEVPENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-19-5-4-6-20(15-19)11-13-32-25-16-23(9-10-24(25)33-14-12-29)28-27(26(30)31)17-21-7-2-3-8-22(21)18-27/h2-10,15-16,28-29H,11-14,17-18H2,1H3,(H,30,31).
What are the key properties of 2-[4-(2-hydroxyethoxy)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid?
2-[4-(2-hydroxyethoxy)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 447.53 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethoxy)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 129146948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).