(2S)-2-[2-(2-methoxy-5-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H37NO5 — CID 118648299

IUPAC(2S)-2-[2-(2-methoxy-5-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccc(C)cc1C(=O)N1Cc2c(C)c(-c3ccc(C)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2C1
InChIInChI=1S/C32H37NO5/c1-18-9-12-22(13-10-18)27-20(3)24-16-33(30(34)23-15-19(2)11-14-26(23)37-8)17-25(24)21(4)28(27)29(31(35)36)38-32(5,6)7/h9-15,29H,16-17H2,1-8H3,(H,35,36)/t29-/m0/s1
InChIKeyXDUYXMWNYMMIDP-LJAQVGFWSA-N
MW515.65 g/mol
LogP6.69
Rot. Bonds6

About (2S)-2-[2-(2-methoxy-5-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-(2-methoxy-5-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648299) has the molecular formula C32H37NO5 and a molecular weight of 515.65 g/mol. Its IUPAC name is (2S)-2-[2-(2-methoxy-5-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-(2-methoxy-5-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118648299
Molecular FormulaC32H37NO5
Molecular Weight515.65 g/mol
Exact Mass515.27
IUPAC Name(2S)-2-[2-(2-methoxy-5-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccc(C)cc1C(=O)N1Cc2c(C)c(-c3ccc(C)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2C1
InChIInChI=1S/C32H37NO5/c1-18-9-12-22(13-10-18)27-20(3)24-16-33(30(34)23-15-19(2)11-14-26(23)37-8)17-25(24)21(4)28(27)29(31(35)36)38-32(5,6)7/h9-15,29H,16-17H2,1-8H3,(H,35,36)/t29-/m0/s1
InChIKeyXDUYXMWNYMMIDP-LJAQVGFWSA-N
XLogP6.69
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[2-(2-methoxy-5-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-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

7-[3-[3-methoxy-2-propyl-4-(pyrrolidine-1-carbonyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 44379679
2-(((Benzyloxycarbonyl)(ethyl)amino)methyl)-5''-(carboxymethyl)-2''-methoxybiphenyl-4-carboxylic acid
CID 44159058
(2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid
CID 10531763
(S)-(2-Cyclohexyl-3-oxo-5,7-dipropyl-2,3-dihydro-benzo[d]isoxazol-6-yloxy)-(4-isopropyl-phenyl)-acetic acid
CID 11317892
(S)-(2-Isopropyl-3-oxo-5,7-dipropyl-2,3-dihydro-benzo[d]isoxazol-6-yloxy)-(4-isopropyl-phenyl)-acetic acid
CID 11419635
(S)-(4-Isobutyl-phenyl)-(2-isopropyl-3-oxo-5,7-dipropyl-2,3-dihydro-benzo[d]isoxazol-6-yloxy)-acetic acid
CID 11419960
5-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-2-ethoxybenzoic acid
CID 3795474
2-Ethoxy-3-(4-methoxy-3-({[4-(trifluoromethyl)benzyl]amino}carbonyl)phenyl)propanoic acid
CID 12967684
US10112899, Example 227
CID 118648318
US10112899, Example 297
CID 118648321
US10112899, Example 304
CID 118648337
US10112899, Example 115
CID 118648356

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2-methoxy-5-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-(2-methoxy-5-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648299) is (2S)-2-[2-(2-methoxy-5-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-(2-methoxy-5-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-(2-methoxy-5-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1ccc(C)cc1C(=O)N1Cc2c(C)c(-c3ccc(C)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2C1.
What is the InChIKey of (2S)-2-[2-(2-methoxy-5-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is XDUYXMWNYMMIDP-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H37NO5/c1-18-9-12-22(13-10-18)27-20(3)24-16-33(30(34)23-15-19(2)11-14-26(23)37-8)17-25(24)21(4)28(27)29(31(35)36)38-32(5,6)7/h9-15,29H,16-17H2,1-8H3,(H,35,36)/t29-/m0/s1.
What are the key properties of (2S)-2-[2-(2-methoxy-5-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-(2-methoxy-5-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 515.65 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2-methoxy-5-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).