methyl 2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylate

C27H29NO4 — CID 129147431

IUPACmethyl 2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylate
SMILESCOC(=O)C1(Nc2ccc(OC)c(OCCc3cccc(C)c3)c2)Cc2ccccc2C1
InChIInChI=1S/C27H29NO4/c1-19-7-6-8-20(15-19)13-14-32-25-16-23(11-12-24(25)30-2)28-27(26(29)31-3)17-21-9-4-5-10-22(21)18-27/h4-12,15-16,28H,13-14,17-18H2,1-3H3
InChIKeyWQYYGQHULILCSO-UHFFFAOYSA-N
MW431.53 g/mol
LogP4.75
Rot. Bonds8

About methyl 2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylate

methyl 2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylate (PubChem CID 129147431) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is methyl 2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylate
PubChem CID129147431
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Namemethyl 2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylate
SMILESCOC(=O)C1(Nc2ccc(OC)c(OCCc3cccc(C)c3)c2)Cc2ccccc2C1
InChIInChI=1S/C27H29NO4/c1-19-7-6-8-20(15-19)13-14-32-25-16-23(11-12-24(25)30-2)28-27(26(29)31-3)17-21-9-4-5-10-22(21)18-27/h4-12,15-16,28H,13-14,17-18H2,1-3H3
InChIKeyWQYYGQHULILCSO-UHFFFAOYSA-N
XLogP4.75
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-(3-methylphenyl)ethoxy]-4-phenylmethoxyanilino]-1,3-dihydroindene-2-carboxylic acid
CID 143888577
2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid
CID 129146963
2-[3-[2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethoxy]-4-methoxyanilino]-1,3-dihydroindene-2-carboxylic acid
CID 129147362
2-[4-methoxy-3-[2-(3-methylsulfinylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid
CID 129147226
4-methoxy-N-(2-methyl-1,3-dihydroinden-2-yl)-3-[2-(3-methylphenyl)ethoxy]benzamide
CID 169173043
methyl 1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylidenecyclohexane-1-carboxylate
CID 67170182
5-methoxy-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076274
ethyl 5-bromo-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylate
CID 67076689
methyl 4-hydroxy-1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]cycloheptane-1-carboxylate
CID 67170000
4,7-difluoro-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076632
2-[[4-(1-hydroxyethyl)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076562
2-[[4-methoxycarbonyl-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 142764641

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylate?
The IUPAC name of methyl 2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylate (CID 129147431) is methyl 2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for methyl 2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for methyl 2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylate is COC(=O)C1(Nc2ccc(OC)c(OCCc3cccc(C)c3)c2)Cc2ccccc2C1.
What is the InChIKey of methyl 2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylate?
The InChIKey is WQYYGQHULILCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-19-7-6-8-20(15-19)13-14-32-25-16-23(11-12-24(25)30-2)28-27(26(29)31-3)17-21-9-4-5-10-22(21)18-27/h4-12,15-16,28H,13-14,17-18H2,1-3H3.
What are the key properties of methyl 2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylate?
methyl 2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylate has a molecular weight of 431.53 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methoxy-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 129147431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).