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

C31H37NO5 — CID 90377377

IUPAC2-[2,4-bis(3,4-dimethylphenyl)-5-(methoxycarbonylamino)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOC(=O)Nc1cc(C(OC(C)(C)C)C(=O)O)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C31H37NO5/c1-17-10-12-22(14-19(17)3)26-21(5)27(23-13-11-18(2)20(4)15-23)25(32-30(35)36-9)16-24(26)28(29(33)34)37-31(6,7)8/h10-16,28H,1-9H3,(H,32,35)(H,33,34)
InChIKeyKRXBIRPEEJMNLZ-UHFFFAOYSA-N
MW503.64 g/mol
LogP7.68
Rot. Bonds6

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

2-[2,4-bis(3,4-dimethylphenyl)-5-(methoxycarbonylamino)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90377377) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is 2-[2,4-bis(3,4-dimethylphenyl)-5-(methoxycarbonylamino)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2,4-bis(3,4-dimethylphenyl)-5-(methoxycarbonylamino)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90377377
Molecular FormulaC31H37NO5
Molecular Weight503.64 g/mol
Exact Mass503.27
IUPAC Name2-[2,4-bis(3,4-dimethylphenyl)-5-(methoxycarbonylamino)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOC(=O)Nc1cc(C(OC(C)(C)C)C(=O)O)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C31H37NO5/c1-17-10-12-22(14-19(17)3)26-21(5)27(23-13-11-18(2)20(4)15-23)25(32-30(35)36-9)16-24(26)28(29(33)34)37-31(6,7)8/h10-16,28H,1-9H3,(H,32,35)(H,33,34)
InChIKeyKRXBIRPEEJMNLZ-UHFFFAOYSA-N
XLogP7.68
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2,4-bis(3,4-dimethylphenyl)-5-(methoxycarbonylamino)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(3,4-dimethylphenyl)-5-(methoxycarbonylamino)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2,4-bis(3,4-dimethylphenyl)-5-(methoxycarbonylamino)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90377377) is 2-[2,4-bis(3,4-dimethylphenyl)-5-(methoxycarbonylamino)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2,4-bis(3,4-dimethylphenyl)-5-(methoxycarbonylamino)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2,4-bis(3,4-dimethylphenyl)-5-(methoxycarbonylamino)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COC(=O)Nc1cc(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)-5-(methoxycarbonylamino)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is KRXBIRPEEJMNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO5/c1-17-10-12-22(14-19(17)3)26-21(5)27(23-13-11-18(2)20(4)15-23)25(32-30(35)36-9)16-24(26)28(29(33)34)37-31(6,7)8/h10-16,28H,1-9H3,(H,32,35)(H,33,34).
What are the key properties of 2-[2,4-bis(3,4-dimethylphenyl)-5-(methoxycarbonylamino)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2,4-bis(3,4-dimethylphenyl)-5-(methoxycarbonylamino)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 503.64 g/mol, XLogP of 7.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(3,4-dimethylphenyl)-5-(methoxycarbonylamino)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90377377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).