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

C34H37ClFNO5 — CID 118656277

IUPAC(2S)-2-[2-(3-chloro-2-methylbenzoyl)-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(Cl)cccc1C(=O)N1Cc2c(C)c(-c3cc(F)c4c(c3C)CCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2C1
InChIInChI=1S/C34H37ClFNO5/c1-17-21-11-9-13-41-30(21)27(36)14-23(17)28-19(3)24-15-37(32(38)22-10-8-12-26(35)18(22)2)16-25(24)20(4)29(28)31(33(39)40)42-34(5,6)7/h8,10,12,14,31H,9,11,13,15-16H2,1-7H3,(H,39,40)/t31-/m0/s1
InChIKeyZYUPHBUMAQYZQW-HKBQPEDESA-N
MW594.12 g/mol
LogP7.80
Rot. Bonds5

About (2S)-2-[2-(3-chloro-2-methylbenzoyl)-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-2-methylbenzoyl)-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 118656277) has the molecular formula C34H37ClFNO5 and a molecular weight of 594.12 g/mol. Its IUPAC name is (2S)-2-[2-(3-chloro-2-methylbenzoyl)-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-2-methylbenzoyl)-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 CID118656277
Molecular FormulaC34H37ClFNO5
Molecular Weight594.12 g/mol
Exact Mass593.23
IUPAC Name(2S)-2-[2-(3-chloro-2-methylbenzoyl)-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(Cl)cccc1C(=O)N1Cc2c(C)c(-c3cc(F)c4c(c3C)CCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2C1
InChIInChI=1S/C34H37ClFNO5/c1-17-21-11-9-13-41-30(21)27(36)14-23(17)28-19(3)24-15-37(32(38)22-10-8-12-26(35)18(22)2)16-25(24)20(4)29(28)31(33(39)40)42-34(5,6)7/h8,10,12,14,31H,9,11,13,15-16H2,1-7H3,(H,39,40)/t31-/m0/s1
InChIKeyZYUPHBUMAQYZQW-HKBQPEDESA-N
XLogP7.80
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.12
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[2-(3-chloro-2-methylbenzoyl)-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-2-methylbenzoyl)-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-2-methylbenzoyl)-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 118656277) is (2S)-2-[2-(3-chloro-2-methylbenzoyl)-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-2-methylbenzoyl)-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-2-methylbenzoyl)-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(Cl)cccc1C(=O)N1Cc2c(C)c(-c3cc(F)c4c(c3C)CCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2C1.
What is the InChIKey of (2S)-2-[2-(3-chloro-2-methylbenzoyl)-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 ZYUPHBUMAQYZQW-HKBQPEDESA-N. The full InChI is InChI=1S/C34H37ClFNO5/c1-17-21-11-9-13-41-30(21)27(36)14-23(17)28-19(3)24-15-37(32(38)22-10-8-12-26(35)18(22)2)16-25(24)20(4)29(28)31(33(39)40)42-34(5,6)7/h8,10,12,14,31H,9,11,13,15-16H2,1-7H3,(H,39,40)/t31-/m0/s1.
What are the key properties of (2S)-2-[2-(3-chloro-2-methylbenzoyl)-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-2-methylbenzoyl)-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 594.12 g/mol, XLogP of 7.80, 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-2-methylbenzoyl)-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 118656277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).