(2S)-2-[2-(3-chloro-4-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

C33H34ClF2NO5 — CID 118656406

IUPAC(2S)-2-[2-(3-chloro-4-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
SMILESCc1c(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2ccc(F)c(Cl)c2)C3)cc(F)c2c1CCCO2
InChIInChI=1S/C33H34ClF2NO5/c1-16-20-8-7-11-41-29(20)26(36)13-21(16)27-17(2)22-14-37(31(38)19-9-10-25(35)24(34)12-19)15-23(22)18(3)28(27)30(32(39)40)42-33(4,5)6/h9-10,12-13,30H,7-8,11,14-15H2,1-6H3,(H,39,40)/t30-/m0/s1
InChIKeyKDGTXPVEUYKTCJ-PMERELPUSA-N
MW598.09 g/mol
LogP7.63
Rot. Bonds5

About (2S)-2-[2-(3-chloro-4-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

(2S)-2-[2-(3-chloro-4-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 (PubChem CID 118656406) has the molecular formula C33H34ClF2NO5 and a molecular weight of 598.09 g/mol. Its IUPAC name is (2S)-2-[2-(3-chloro-4-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.

Molecular Properties

Compound Name(2S)-2-[2-(3-chloro-4-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
PubChem CID118656406
Molecular FormulaC33H34ClF2NO5
Molecular Weight598.09 g/mol
Exact Mass597.21
IUPAC Name(2S)-2-[2-(3-chloro-4-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
SMILESCc1c(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2ccc(F)c(Cl)c2)C3)cc(F)c2c1CCCO2
InChIInChI=1S/C33H34ClF2NO5/c1-16-20-8-7-11-41-29(20)26(36)13-21(16)27-17(2)22-14-37(31(38)19-9-10-25(35)24(34)12-19)15-23(22)18(3)28(27)30(32(39)40)42-33(4,5)6/h9-10,12-13,30H,7-8,11,14-15H2,1-6H3,(H,39,40)/t30-/m0/s1
InChIKeyKDGTXPVEUYKTCJ-PMERELPUSA-N
XLogP7.63
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.09
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[2-(3-chloro-4-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3-chloro-4-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?
The IUPAC name of (2S)-2-[2-(3-chloro-4-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 118656406) is (2S)-2-[2-(3-chloro-4-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.
What is the SMILES notation for (2S)-2-[2-(3-chloro-4-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?
The canonical SMILES for (2S)-2-[2-(3-chloro-4-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 is Cc1c(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CN(C(=O)c2ccc(F)c(Cl)c2)C3)cc(F)c2c1CCCO2.
What is the InChIKey of (2S)-2-[2-(3-chloro-4-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?
The InChIKey is KDGTXPVEUYKTCJ-PMERELPUSA-N. The full InChI is InChI=1S/C33H34ClF2NO5/c1-16-20-8-7-11-41-29(20)26(36)13-21(16)27-17(2)22-14-37(31(38)19-9-10-25(35)24(34)12-19)15-23(22)18(3)28(27)30(32(39)40)42-33(4,5)6/h9-10,12-13,30H,7-8,11,14-15H2,1-6H3,(H,39,40)/t30-/m0/s1.
What are the key properties of (2S)-2-[2-(3-chloro-4-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?
(2S)-2-[2-(3-chloro-4-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 has a molecular weight of 598.09 g/mol, XLogP of 7.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3-chloro-4-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 is sourced from PubChem (CID 118656406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).