2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H39NO3 — CID 86575488

IUPAC2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCNc1c(C)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C31H39NO3/c1-17-11-13-23(15-19(17)3)25-21(5)26(24-14-12-18(2)20(4)16-24)28(32-10)22(6)27(25)29(30(33)34)35-31(7,8)9/h11-16,29,32H,1-10H3,(H,33,34)
InChIKeyINZBTAUKXNPLRX-UHFFFAOYSA-N
MW473.66 g/mol
LogP7.85
Rot. Bonds6

About 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86575488) has the molecular formula C31H39NO3 and a molecular weight of 473.66 g/mol. Its IUPAC name is 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86575488
Molecular FormulaC31H39NO3
Molecular Weight473.66 g/mol
Exact Mass473.29
IUPAC Name2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCNc1c(C)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C31H39NO3/c1-17-11-13-23(15-19(17)3)25-21(5)26(24-14-12-18(2)20(4)16-24)28(32-10)22(6)27(25)29(30(33)34)35-31(7,8)9/h11-16,29,32H,1-10H3,(H,33,34)
InChIKeyINZBTAUKXNPLRX-UHFFFAOYSA-N
XLogP7.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86575488) is 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CNc1c(C)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1.
What is the InChIKey of 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is INZBTAUKXNPLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO3/c1-17-11-13-23(15-19(17)3)25-21(5)26(24-14-12-18(2)20(4)16-24)28(32-10)22(6)27(25)29(30(33)34)35-31(7,8)9/h11-16,29,32H,1-10H3,(H,33,34).
What are the key properties of 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 473.66 g/mol, XLogP of 7.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86575488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).