2-[3-(7-fluoro-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl)-4-methoxyphenyl]acetic acid

C25H22FNO5 — CID 71611834

IUPAC2-[3-(7-fluoro-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl)-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C25H22FNO5/c1-31-23-10-7-17(12-24(28)29)11-19(23)18-8-9-22(26)21-14-27(13-20(18)21)25(30)32-15-16-5-3-2-4-6-16/h2-11H,12-15H2,1H3,(H,28,29)
InChIKeyNFEZTOAHPCFJCZ-UHFFFAOYSA-N
MW435.45 g/mol
LogP4.78
Rot. Bonds6

About 2-[3-(7-fluoro-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl)-4-methoxyphenyl]acetic acid

2-[3-(7-fluoro-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl)-4-methoxyphenyl]acetic acid (PubChem CID 71611834) has the molecular formula C25H22FNO5 and a molecular weight of 435.45 g/mol. Its IUPAC name is 2-[3-(7-fluoro-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl)-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(7-fluoro-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl)-4-methoxyphenyl]acetic acid
PubChem CID71611834
Molecular FormulaC25H22FNO5
Molecular Weight435.45 g/mol
Exact Mass435.15
IUPAC Name2-[3-(7-fluoro-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl)-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C25H22FNO5/c1-31-23-10-7-17(12-24(28)29)11-19(23)18-8-9-22(26)21-14-27(13-20(18)21)25(30)32-15-16-5-3-2-4-6-16/h2-11H,12-15H2,1H3,(H,28,29)
InChIKeyNFEZTOAHPCFJCZ-UHFFFAOYSA-N
XLogP4.78
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-fluoro-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl)-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-(7-fluoro-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl)-4-methoxyphenyl]acetic acid (CID 71611834) is 2-[3-(7-fluoro-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl)-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-(7-fluoro-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl)-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-(7-fluoro-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl)-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of 2-[3-(7-fluoro-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl)-4-methoxyphenyl]acetic acid?
The InChIKey is NFEZTOAHPCFJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO5/c1-31-23-10-7-17(12-24(28)29)11-19(23)18-8-9-22(26)21-14-27(13-20(18)21)25(30)32-15-16-5-3-2-4-6-16/h2-11H,12-15H2,1H3,(H,28,29).
What are the key properties of 2-[3-(7-fluoro-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl)-4-methoxyphenyl]acetic acid?
2-[3-(7-fluoro-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl)-4-methoxyphenyl]acetic acid has a molecular weight of 435.45 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-fluoro-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl)-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 71611834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).