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

C37H41NO4 — CID 90377431

IUPAC2-[5-benzamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c(C)c2NC(=O)c2ccccc2)cc1C
InChIInChI=1S/C37H41NO4/c1-21-15-17-28(19-23(21)3)30-25(5)31(29-18-16-22(2)24(4)20-29)33(38-35(39)27-13-11-10-12-14-27)26(6)32(30)34(36(40)41)42-37(7,8)9/h10-20,34H,1-9H3,(H,38,39)(H,40,41)
InChIKeyPJYSNZIDUYQIKI-UHFFFAOYSA-N
MW563.74 g/mol
LogP9.06
Rot. Bonds7

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

2-[5-benzamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90377431) has the molecular formula C37H41NO4 and a molecular weight of 563.74 g/mol. Its IUPAC name is 2-[5-benzamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-benzamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90377431
Molecular FormulaC37H41NO4
Molecular Weight563.74 g/mol
Exact Mass563.30
IUPAC Name2-[5-benzamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c(C)c2NC(=O)c2ccccc2)cc1C
InChIInChI=1S/C37H41NO4/c1-21-15-17-28(19-23(21)3)30-25(5)31(29-18-16-22(2)24(4)20-29)33(38-35(39)27-13-11-10-12-14-27)26(6)32(30)34(36(40)41)42-37(7,8)9/h10-20,34H,1-9H3,(H,38,39)(H,40,41)
InChIKeyPJYSNZIDUYQIKI-UHFFFAOYSA-N
XLogP9.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[5-benzamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-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

diethyl 7-methyl-2-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydroquinoline-3,6-dicarboxylate
CID 44354206
4-[[5-[3-(Hydroxymethyl)phenyl]-2-methylbenzoyl]amino]-3,5-dimethylbenzoic acid
CID 78319379
2-Biphenyl-4-ylmethyl-2-hydroxy-4-methyl-4-phenyl-pentanoic acid (1-oxo-1,3-dihydro-isobenzofuran-5-yl)-amide
CID 10128352
2-Hydroxy-4-methyl-2-naphthalen-2-ylmethyl-4-phenyl-pentanoic acid (1-oxo-1,3-dihydro-isobenzofuran-5-yl)-amide
CID 10152035
2-[(4-tert-butylphenyl)methyl]-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide
CID 10238961
2-[5-Acetamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-phenyl]-2-tert-butoxy-acetic acid
CID 86575469
2-[5-Amino-2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-phenyl]-2-tert-butoxy-acetic acid
CID 86575485
2-[2,4-Bis(3,4-dimethylphenyl)-5-(ethylcarbamoylamino)-3,6-dimethyl-phenyl]-2-tert-butoxy-acetic acid
CID 86575486
2-[2,4-Bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylamino)phenyl]-2-tert-butoxy-acetic acid
CID 86575488
2-[2,4-Bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377410
2-[2,4-Bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380288
2-[5-(Benzylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380378

Frequently Asked Questions

What is the IUPAC name of 2-[5-benzamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-benzamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90377431) is 2-[5-benzamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-benzamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-benzamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c(C)c2NC(=O)c2ccccc2)cc1C.
What is the InChIKey of 2-[5-benzamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is PJYSNZIDUYQIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41NO4/c1-21-15-17-28(19-23(21)3)30-25(5)31(29-18-16-22(2)24(4)20-29)33(38-35(39)27-13-11-10-12-14-27)26(6)32(30)34(36(40)41)42-37(7,8)9/h10-20,34H,1-9H3,(H,38,39)(H,40,41).
What are the key properties of 2-[5-benzamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-benzamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 563.74 g/mol, XLogP of 9.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-benzamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90377431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).