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

C30H37NO3 — CID 90377326

IUPACmethyl 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1cc(N)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C30H37NO3/c1-17-10-12-22(14-19(17)3)26-21(5)27(23-13-11-18(2)20(4)15-23)25(31)16-24(26)28(29(32)33-9)34-30(6,7)8/h10-16,28H,31H2,1-9H3
InChIKeyLORGPAGTUDERQR-UHFFFAOYSA-N
MW459.63 g/mol
LogP7.17
Rot. Bonds5

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

methyl 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 90377326) has the molecular formula C30H37NO3 and a molecular weight of 459.63 g/mol. Its IUPAC name is methyl 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID90377326
Molecular FormulaC30H37NO3
Molecular Weight459.63 g/mol
Exact Mass459.28
IUPAC Namemethyl 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1cc(N)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C30H37NO3/c1-17-10-12-22(14-19(17)3)26-21(5)27(23-13-11-18(2)20(4)15-23)25(31)16-24(26)28(29(32)33-9)34-30(6,7)8/h10-16,28H,31H2,1-9H3
InChIKeyLORGPAGTUDERQR-UHFFFAOYSA-N
XLogP7.17
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 90377326) is methyl 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1cc(N)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1.
What is the InChIKey of methyl 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is LORGPAGTUDERQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO3/c1-17-10-12-22(14-19(17)3)26-21(5)27(23-13-11-18(2)20(4)15-23)25(31)16-24(26)28(29(32)33-9)34-30(6,7)8/h10-16,28H,31H2,1-9H3.
What are the key properties of methyl 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 459.63 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 90377326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).