(2S)-2-[2-(4-chloro-3,5-difluorobenzoyl)-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

C33H33ClF3NO5 — CID 118656330

IUPAC(2S)-2-[2-(4-chloro-3,5-difluorobenzoyl)-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)c2cc(F)c(Cl)c(F)c2)C3)cc(F)c2c1CCCO2
InChIInChI=1S/C33H33ClF3NO5/c1-15-19-8-7-9-42-29(19)25(37)12-20(15)26-16(2)21-13-38(31(39)18-10-23(35)28(34)24(36)11-18)14-22(21)17(3)27(26)30(32(40)41)43-33(4,5)6/h10-12,30H,7-9,13-14H2,1-6H3,(H,40,41)/t30-/m0/s1
InChIKeyIIXMKPHFMREMAS-PMERELPUSA-N
MW616.08 g/mol
LogP7.77
Rot. Bonds5

About (2S)-2-[2-(4-chloro-3,5-difluorobenzoyl)-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-(4-chloro-3,5-difluorobenzoyl)-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 118656330) has the molecular formula C33H33ClF3NO5 and a molecular weight of 616.08 g/mol. Its IUPAC name is (2S)-2-[2-(4-chloro-3,5-difluorobenzoyl)-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-(4-chloro-3,5-difluorobenzoyl)-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 CID118656330
Molecular FormulaC33H33ClF3NO5
Molecular Weight616.08 g/mol
Exact Mass615.20
IUPAC Name(2S)-2-[2-(4-chloro-3,5-difluorobenzoyl)-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)c2cc(F)c(Cl)c(F)c2)C3)cc(F)c2c1CCCO2
InChIInChI=1S/C33H33ClF3NO5/c1-15-19-8-7-9-42-29(19)25(37)12-20(15)26-16(2)21-13-38(31(39)18-10-23(35)28(34)24(36)11-18)14-22(21)17(3)27(26)30(32(40)41)43-33(4,5)6/h10-12,30H,7-9,13-14H2,1-6H3,(H,40,41)/t30-/m0/s1
InChIKeyIIXMKPHFMREMAS-PMERELPUSA-N
XLogP7.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.08
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2S)-2-[2-(4-chloro-3,5-difluorobenzoyl)-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-(4-chloro-3,5-difluorobenzoyl)-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-(4-chloro-3,5-difluorobenzoyl)-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 118656330) is (2S)-2-[2-(4-chloro-3,5-difluorobenzoyl)-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-(4-chloro-3,5-difluorobenzoyl)-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-(4-chloro-3,5-difluorobenzoyl)-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)c2cc(F)c(Cl)c(F)c2)C3)cc(F)c2c1CCCO2.
What is the InChIKey of (2S)-2-[2-(4-chloro-3,5-difluorobenzoyl)-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 IIXMKPHFMREMAS-PMERELPUSA-N. The full InChI is InChI=1S/C33H33ClF3NO5/c1-15-19-8-7-9-42-29(19)25(37)12-20(15)26-16(2)21-13-38(31(39)18-10-23(35)28(34)24(36)11-18)14-22(21)17(3)27(26)30(32(40)41)43-33(4,5)6/h10-12,30H,7-9,13-14H2,1-6H3,(H,40,41)/t30-/m0/s1.
What are the key properties of (2S)-2-[2-(4-chloro-3,5-difluorobenzoyl)-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-(4-chloro-3,5-difluorobenzoyl)-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 616.08 g/mol, XLogP of 7.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-chloro-3,5-difluorobenzoyl)-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 118656330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).