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

C33H41NO4 — CID 90377410

IUPAC2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCC(=O)Nc1c(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/C33H41NO4/c1-11-26(35)34-30-23(7)29(31(32(36)37)38-33(8,9)10)27(24-14-12-18(2)20(4)16-24)22(6)28(30)25-15-13-19(3)21(5)17-25/h12-17,31H,11H2,1-10H3,(H,34,35)(H,36,37)
InChIKeyZTNLJGNYHYSPNF-UHFFFAOYSA-N
MW515.69 g/mol
LogP8.16
Rot. Bonds7

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

2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90377410) has the molecular formula C33H41NO4 and a molecular weight of 515.69 g/mol. Its IUPAC name is 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90377410
Molecular FormulaC33H41NO4
Molecular Weight515.69 g/mol
Exact Mass515.30
IUPAC Name2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCC(=O)Nc1c(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/C33H41NO4/c1-11-26(35)34-30-23(7)29(31(32(36)37)38-33(8,9)10)27(24-14-12-18(2)20(4)16-24)22(6)28(30)25-15-13-19(3)21(5)17-25/h12-17,31H,11H2,1-10H3,(H,34,35)(H,36,37)
InChIKeyZTNLJGNYHYSPNF-UHFFFAOYSA-N
XLogP8.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.69
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(propanoylamino)phenyl]-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

Related Compounds

2-[5-acetamido-2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380380
2-[2,4-bis(3,4-dimethylphenyl)-5-[1-hydroxyethyl(methyl)amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134526488
2-[2-(cyclohexen-1-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfanylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134526517
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377449
2-[5,7-bis(3,4-dimethylphenyl)-3,6-dimethyl-2-oxo-1H-benzimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377383
2-[2-benzamido-4,6-bis(3,4-dimethylphenyl)-5-methyl-1,3-benzothiazol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377507
2-[2-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380403
methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90380421
5-(4,4-dimethylpentan-2-yl)-2-(3,4-dimethylphenyl)-4-(4-ethyl-3-methylphenyl)-3,6-dimethyl-N-prop-1-en-2-ylaniline
CID 155373196
methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 163719569
2-[2-(3-methoxy-4-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310625
(2S)-2-[4-(4-chlorophenyl)-6-[(3,3-dimethylbutanoylamino)methyl]-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 59578472

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90377410) is 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(propanoylamino)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-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCC(=O)Nc1c(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-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ZTNLJGNYHYSPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO4/c1-11-26(35)34-30-23(7)29(31(32(36)37)38-33(8,9)10)27(24-14-12-18(2)20(4)16-24)22(6)28(30)25-15-13-19(3)21(5)17-25/h12-17,31H,11H2,1-10H3,(H,34,35)(H,36,37).
What are the key properties of 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 515.69 g/mol, XLogP of 8.16, 7 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-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90377410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).