2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]acetic acid

C29H21F8NO4 — CID 129196316

IUPAC2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]acetic acid
SMILESCc1c(-c2c(CC(=O)O)c(C(F)(F)F)c3c(c2C(F)(F)F)CN(C(=O)c2cccc(F)c2)C3)cc(F)c2c1CCCO2
InChIInChI=1S/C29H21F8NO4/c1-13-16-6-3-7-42-26(16)21(31)9-17(13)23-18(10-22(39)40)24(28(32,33)34)19-11-38(12-20(19)25(23)29(35,36)37)27(41)14-4-2-5-15(30)8-14/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,39,40)
InChIKeyCSCCZXFFWBHQJC-UHFFFAOYSA-N
MW599.47 g/mol
LogP7.09
Rot. Bonds4

About 2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]acetic acid

2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]acetic acid (PubChem CID 129196316) has the molecular formula C29H21F8NO4 and a molecular weight of 599.47 g/mol. Its IUPAC name is 2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]acetic acid
PubChem CID129196316
Molecular FormulaC29H21F8NO4
Molecular Weight599.47 g/mol
Exact Mass599.13
IUPAC Name2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]acetic acid
SMILESCc1c(-c2c(CC(=O)O)c(C(F)(F)F)c3c(c2C(F)(F)F)CN(C(=O)c2cccc(F)c2)C3)cc(F)c2c1CCCO2
InChIInChI=1S/C29H21F8NO4/c1-13-16-6-3-7-42-26(16)21(31)9-17(13)23-18(10-22(39)40)24(28(32,33)34)19-11-38(12-20(19)25(23)29(35,36)37)27(41)14-4-2-5-15(30)8-14/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,39,40)
InChIKeyCSCCZXFFWBHQJC-UHFFFAOYSA-N
XLogP7.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.47
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The IUPAC name of 2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]acetic acid (CID 129196316) is 2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]acetic acid is Cc1c(-c2c(CC(=O)O)c(C(F)(F)F)c3c(c2C(F)(F)F)CN(C(=O)c2cccc(F)c2)C3)cc(F)c2c1CCCO2.
What is the InChIKey of 2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]acetic acid?
The InChIKey is CSCCZXFFWBHQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F8NO4/c1-13-16-6-3-7-42-26(16)21(31)9-17(13)23-18(10-22(39)40)24(28(32,33)34)19-11-38(12-20(19)25(23)29(35,36)37)27(41)14-4-2-5-15(30)8-14/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,39,40).
What are the key properties of 2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]acetic acid?
2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]acetic acid has a molecular weight of 599.47 g/mol, XLogP of 7.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]acetic acid is sourced from PubChem (CID 129196316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).