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

C30H29F2NO5 — CID 134332707

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

2-[2-(2-fluoro-3-methoxybenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid (PubChem CID 134332707) has the molecular formula C30H29F2NO5 and a molecular weight of 521.56 g/mol. Its IUPAC name is 2-[2-(2-fluoro-3-methoxybenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(2-fluoro-3-methoxybenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid
• PubChem CID: 134332707
• Molecular Formula: C30H29F2NO5
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.20
• IUPAC Name: 2-[2-(2-fluoro-3-methoxybenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid
• SMILES: COc1cccc(C(=O)N2Cc3c(C)c(CC(=O)O)c(-c4cc(F)c5c(c4C)CCCO5)c(C)c3C2)c1F
• InChI: InChI=1S/C30H29F2NO5/c1-15-18-8-6-10-38-29(18)24(31)11-20(15)27-17(3)23-14-33(13-22(23)16(2)21(27)12-26(34)35)30(36)19-7-5-9-25(37-4)28(19)32/h5,7,9,11H,6,8,10,12-14H2,1-4H3,(H,34,35)
• InChIKey: GBIOIPZSABVSQC-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoro-3-methoxybenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid?

The IUPAC name of 2-[2-(2-fluoro-3-methoxybenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid (CID 134332707) is 2-[2-(2-fluoro-3-methoxybenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid.

What is the SMILES notation for 2-[2-(2-fluoro-3-methoxybenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid?

The canonical SMILES for 2-[2-(2-fluoro-3-methoxybenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid is COc1cccc(C(=O)N2Cc3c(C)c(CC(=O)O)c(-c4cc(F)c5c(c4C)CCCO5)c(C)c3C2)c1F.

What is the InChIKey of 2-[2-(2-fluoro-3-methoxybenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid?

The InChIKey is GBIOIPZSABVSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2NO5/c1-15-18-8-6-10-38-29(18)24(31)11-20(15)27-17(3)23-14-33(13-22(23)16(2)21(27)12-26(34)35)30(36)19-7-5-9-25(37-4)28(19)32/h5,7,9,11H,6,8,10,12-14H2,1-4H3,(H,34,35).

What are the key properties of 2-[2-(2-fluoro-3-methoxybenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid?

2-[2-(2-fluoro-3-methoxybenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid has a molecular weight of 521.56 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-fluoro-3-methoxybenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid is sourced from PubChem (CID 134332707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).