2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H35NO3 — CID 90377402

IUPAC2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(N)cc(C(OC(C)(C)C)C(=O)O)c(-c3ccc(C)c(C)c3)c2C)cc1C
InChIInChI=1S/C29H35NO3/c1-16-9-11-21(13-18(16)3)25-20(5)26(22-12-10-17(2)19(4)14-22)24(30)15-23(25)27(28(31)32)33-29(6,7)8/h9-15,27H,30H2,1-8H3,(H,31,32)
InChIKeySIFQGUBSONHHSG-UHFFFAOYSA-N
MW445.60 g/mol
LogP7.09
Rot. Bonds5

About 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90377402) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90377402
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Name2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(N)cc(C(OC(C)(C)C)C(=O)O)c(-c3ccc(C)c(C)c3)c2C)cc1C
InChIInChI=1S/C29H35NO3/c1-16-9-11-21(13-18(16)3)25-20(5)26(22-12-10-17(2)19(4)14-22)24(30)15-23(25)27(28(31)32)33-29(6,7)8/h9-15,27H,30H2,1-8H3,(H,31,32)
InChIKeySIFQGUBSONHHSG-UHFFFAOYSA-N
XLogP7.09
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90377402) is 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(N)cc(C(OC(C)(C)C)C(=O)O)c(-c3ccc(C)c(C)c3)c2C)cc1C.
What is the InChIKey of 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is SIFQGUBSONHHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3/c1-16-9-11-21(13-18(16)3)25-20(5)26(22-12-10-17(2)19(4)14-22)24(30)15-23(25)27(28(31)32)33-29(6,7)8/h9-15,27H,30H2,1-8H3,(H,31,32).
What are the key properties of 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 445.60 g/mol, XLogP of 7.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90377402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).