3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylpropanoic acid

C29H33NO5 — CID 170281661

IUPAC3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(NCC(C)C(=O)O)cc2COC2Cc3ccccc3C2)cc(OC)c1C
InChIInChI=1S/C29H33NO5/c1-18(29(31)32)16-30-24-9-10-26(22-14-27(33-3)19(2)28(15-22)34-4)23(11-24)17-35-25-12-20-7-5-6-8-21(20)13-25/h5-11,14-15,18,25,30H,12-13,16-17H2,1-4H3,(H,31,32)
InChIKeyFFPCSSAFUCUXIC-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.50
Rot. Bonds10

About 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylpropanoic acid

3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylpropanoic acid (PubChem CID 170281661) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylpropanoic acid
PubChem CID170281661
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(NCC(C)C(=O)O)cc2COC2Cc3ccccc3C2)cc(OC)c1C
InChIInChI=1S/C29H33NO5/c1-18(29(31)32)16-30-24-9-10-26(22-14-27(33-3)19(2)28(15-22)34-4)23(11-24)17-35-25-12-20-7-5-6-8-21(20)13-25/h5-11,14-15,18,25,30H,12-13,16-17H2,1-4H3,(H,31,32)
InChIKeyFFPCSSAFUCUXIC-UHFFFAOYSA-N
XLogP5.50
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1S,2R)-1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylcyclopropane-1-carboxylic acid
CID 170283225
1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 170280480
1-[4-(4-acetyl-3,5-dimethoxyphenyl)-3-(2,3-dihydro-1H-inden-2-yloxymethyl)anilino]cyclopropane-1-carboxylic acid
CID 169291995
3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-methoxy-4,5-dimethylphenyl)anilino]-1-methoxycarbonylazetidine-3-carboxylic acid
CID 170280492
3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]propanoic acid
CID 170280469
ethyl 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)phenoxy]propanoate
CID 169291926
2-[[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 176716556
1-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,4,5-trimethylphenyl)phenyl]cyclopropane-1-carboxylic acid
CID 170280475
3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid
CID 82867283
1-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-4-(methoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 170282044
2-[[3-(cyclopropyloxymethyl)-4-(3-ethoxy-5-methoxy-4-methylphenyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 176716636
3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid
CID 43538671

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylpropanoic acid (CID 170281661) is 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylpropanoic acid is COc1cc(-c2ccc(NCC(C)C(=O)O)cc2COC2Cc3ccccc3C2)cc(OC)c1C.
What is the InChIKey of 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylpropanoic acid?
The InChIKey is FFPCSSAFUCUXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5/c1-18(29(31)32)16-30-24-9-10-26(22-14-27(33-3)19(2)28(15-22)34-4)23(11-24)17-35-25-12-20-7-5-6-8-21(20)13-25/h5-11,14-15,18,25,30H,12-13,16-17H2,1-4H3,(H,31,32).
What are the key properties of 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylpropanoic acid?
3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylpropanoic acid has a molecular weight of 475.59 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydro-1H-inden-2-yloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 170281661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).