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

C29H29ClFNO4 — CID 118648505

IUPAC(2S)-2-[6-(4-chlorophenyl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c2c(c(C)c([C@H](OC(C)(C)C)C(=O)O)c1-c1ccc(Cl)cc1)CN(C(=O)c1cccc(F)c1)C2
InChIInChI=1S/C29H29ClFNO4/c1-16-22-14-32(27(33)19-7-6-8-21(31)13-19)15-23(22)17(2)25(26(28(34)35)36-29(3,4)5)24(16)18-9-11-20(30)12-10-18/h6-13,26H,14-15H2,1-5H3,(H,34,35)/t26-/m0/s1
InChIKeyFEKDJUZTPPAMIN-SANMLTNESA-N
MW510.01 g/mol
LogP6.86
Rot. Bonds5

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

(2S)-2-[6-(4-chlorophenyl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118648505) has the molecular formula C29H29ClFNO4 and a molecular weight of 510.01 g/mol. Its IUPAC name is (2S)-2-[6-(4-chlorophenyl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[6-(4-chlorophenyl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118648505
Molecular FormulaC29H29ClFNO4
Molecular Weight510.01 g/mol
Exact Mass509.18
IUPAC Name(2S)-2-[6-(4-chlorophenyl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c2c(c(C)c([C@H](OC(C)(C)C)C(=O)O)c1-c1ccc(Cl)cc1)CN(C(=O)c1cccc(F)c1)C2
InChIInChI=1S/C29H29ClFNO4/c1-16-22-14-32(27(33)19-7-6-8-21(31)13-19)15-23(22)17(2)25(26(28(34)35)36-29(3,4)5)24(16)18-9-11-20(30)12-10-18/h6-13,26H,14-15H2,1-5H3,(H,34,35)/t26-/m0/s1
InChIKeyFEKDJUZTPPAMIN-SANMLTNESA-N
XLogP6.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.01
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648512
2-[2-(3-fluorobenzoyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129187688
2-[2-(4-chlorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310507
2-[2-(3-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134331799
(2S)-2-[2-(3-carbamoyl-5-fluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648497
(2S)-2-[2-(3-fluorobenzoyl)-6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129187578
2-[6-(5-chloroquinolin-8-yl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310593
2-[2-[2-(3-fluorophenyl)acetyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310575
2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135374988
(2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(1-phenylprop-1-en-2-yl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135374737
(2S)-2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118656311
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(4-chlorophenyl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[6-(4-chlorophenyl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118648505) is (2S)-2-[6-(4-chlorophenyl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[6-(4-chlorophenyl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[6-(4-chlorophenyl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c2c(c(C)c([C@H](OC(C)(C)C)C(=O)O)c1-c1ccc(Cl)cc1)CN(C(=O)c1cccc(F)c1)C2.
What is the InChIKey of (2S)-2-[6-(4-chlorophenyl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is FEKDJUZTPPAMIN-SANMLTNESA-N. The full InChI is InChI=1S/C29H29ClFNO4/c1-16-22-14-32(27(33)19-7-6-8-21(31)13-19)15-23(22)17(2)25(26(28(34)35)36-29(3,4)5)24(16)18-9-11-20(30)12-10-18/h6-13,26H,14-15H2,1-5H3,(H,34,35)/t26-/m0/s1.
What are the key properties of (2S)-2-[6-(4-chlorophenyl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[6-(4-chlorophenyl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 510.01 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-(4-chlorophenyl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118648505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).