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

C31H35NO5 — CID 118648386

IUPAC(2S)-2-[2-(2-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccccc1C(=O)N1Cc2c(C)c(-c3ccc(C)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2C1
InChIInChI=1S/C31H35NO5/c1-18-12-14-21(15-13-18)26-19(2)23-16-32(29(33)22-10-8-9-11-25(22)36-7)17-24(23)20(3)27(26)28(30(34)35)37-31(4,5)6/h8-15,28H,16-17H2,1-7H3,(H,34,35)/t28-/m0/s1
InChIKeyICBJVNSPQUUXSR-NDEPHWFRSA-N
MW501.62 g/mol
LogP6.38
Rot. Bonds6

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

(2S)-2-[2-(2-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648386) has the molecular formula C31H35NO5 and a molecular weight of 501.62 g/mol. Its IUPAC name is (2S)-2-[2-(2-methoxybenzoyl)-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-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118648386
Molecular FormulaC31H35NO5
Molecular Weight501.62 g/mol
Exact Mass501.25
IUPAC Name(2S)-2-[2-(2-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccccc1C(=O)N1Cc2c(C)c(-c3ccc(C)cc3)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2C1
InChIInChI=1S/C31H35NO5/c1-18-12-14-21(15-13-18)26-19(2)23-16-32(29(33)22-10-8-9-11-25(22)36-7)17-24(23)20(3)27(26)28(30(34)35)37-31(4,5)6/h8-15,28H,16-17H2,1-7H3,(H,34,35)/t28-/m0/s1
InChIKeyICBJVNSPQUUXSR-NDEPHWFRSA-N
XLogP6.38
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2-methoxybenzoyl)-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-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648386) is (2S)-2-[2-(2-methoxybenzoyl)-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-methoxybenzoyl)-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-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1ccccc1C(=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-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ICBJVNSPQUUXSR-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H35NO5/c1-18-12-14-21(15-13-18)26-19(2)23-16-32(29(33)22-10-8-9-11-25(22)36-7)17-24(23)20(3)27(26)28(30(34)35)37-31(4,5)6/h8-15,28H,16-17H2,1-7H3,(H,34,35)/t28-/m0/s1.
What are the key properties of (2S)-2-[2-(2-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-(2-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 501.62 g/mol, XLogP of 6.38, 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-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).