(2S)-2-[2-(3-chlorobenzoyl)-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

C33H35ClFNO5 — CID 118656379

IUPAC(2S)-2-[2-(3-chlorobenzoyl)-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)c2cccc(Cl)c2)C3)cc(F)c2c1CCCO2
InChIInChI=1S/C33H35ClFNO5/c1-17-22-11-8-12-40-29(22)26(35)14-23(17)27-18(2)24-15-36(31(37)20-9-7-10-21(34)13-20)16-25(24)19(3)28(27)30(32(38)39)41-33(4,5)6/h7,9-10,13-14,30H,8,11-12,15-16H2,1-6H3,(H,38,39)/t30-/m0/s1
InChIKeyZMLGIHBSYPBFRE-PMERELPUSA-N
MW580.10 g/mol
LogP7.49
Rot. Bonds5

About (2S)-2-[2-(3-chlorobenzoyl)-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-chlorobenzoyl)-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 118656379) has the molecular formula C33H35ClFNO5 and a molecular weight of 580.10 g/mol. Its IUPAC name is (2S)-2-[2-(3-chlorobenzoyl)-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-chlorobenzoyl)-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 CID118656379
Molecular FormulaC33H35ClFNO5
Molecular Weight580.10 g/mol
Exact Mass579.22
IUPAC Name(2S)-2-[2-(3-chlorobenzoyl)-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)c2cccc(Cl)c2)C3)cc(F)c2c1CCCO2
InChIInChI=1S/C33H35ClFNO5/c1-17-22-11-8-12-40-29(22)26(35)14-23(17)27-18(2)24-15-36(31(37)20-9-7-10-21(34)13-20)16-25(24)19(3)28(27)30(32(38)39)41-33(4,5)6/h7,9-10,13-14,30H,8,11-12,15-16H2,1-6H3,(H,38,39)/t30-/m0/s1
InChIKeyZMLGIHBSYPBFRE-PMERELPUSA-N
XLogP7.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.10
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[2-(3-chlorobenzoyl)-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-chlorobenzoyl)-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-chlorobenzoyl)-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 118656379) is (2S)-2-[2-(3-chlorobenzoyl)-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-chlorobenzoyl)-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-chlorobenzoyl)-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)c2cccc(Cl)c2)C3)cc(F)c2c1CCCO2.
What is the InChIKey of (2S)-2-[2-(3-chlorobenzoyl)-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 ZMLGIHBSYPBFRE-PMERELPUSA-N. The full InChI is InChI=1S/C33H35ClFNO5/c1-17-22-11-8-12-40-29(22)26(35)14-23(17)27-18(2)24-15-36(31(37)20-9-7-10-21(34)13-20)16-25(24)19(3)28(27)30(32(38)39)41-33(4,5)6/h7,9-10,13-14,30H,8,11-12,15-16H2,1-6H3,(H,38,39)/t30-/m0/s1.
What are the key properties of (2S)-2-[2-(3-chlorobenzoyl)-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-chlorobenzoyl)-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 580.10 g/mol, XLogP of 7.49, 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-chlorobenzoyl)-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 118656379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).