2-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-ethoxy-1,3-dihydroisoindol-2-yl]acetic acid

C28H27NO9 — CID 10391968

IUPAC2-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-ethoxy-1,3-dihydroisoindol-2-yl]acetic acid
SMILESCCOc1ccc2c(c1)[C@H](c1ccc(OC)cc1OCC(=O)O)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C28H27NO9/c1-3-35-18-6-7-19-21(11-18)28(20-8-5-17(34-2)12-23(20)36-14-26(32)33)29(13-25(30)31)27(19)16-4-9-22-24(10-16)38-15-37-22/h4-12,27-28H,3,13-15H2,1-2H3,(H,30,31)(H,32,33)/t27-,28+/m1/s1
InChIKeyIJOSJBQROXKMOT-IZLXSDGUSA-N
MW521.52 g/mol
LogP3.87
Rot. Bonds10

About 2-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-ethoxy-1,3-dihydroisoindol-2-yl]acetic acid

2-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-ethoxy-1,3-dihydroisoindol-2-yl]acetic acid (PubChem CID 10391968) has the molecular formula C28H27NO9 and a molecular weight of 521.52 g/mol. Its IUPAC name is 2-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-ethoxy-1,3-dihydroisoindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-ethoxy-1,3-dihydroisoindol-2-yl]acetic acid
PubChem CID10391968
Molecular FormulaC28H27NO9
Molecular Weight521.52 g/mol
Exact Mass521.17
IUPAC Name2-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-ethoxy-1,3-dihydroisoindol-2-yl]acetic acid
SMILESCCOc1ccc2c(c1)[C@H](c1ccc(OC)cc1OCC(=O)O)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C28H27NO9/c1-3-35-18-6-7-19-21(11-18)28(20-8-5-17(34-2)12-23(20)36-14-26(32)33)29(13-25(30)31)27(19)16-4-9-22-24(10-16)38-15-37-22/h4-12,27-28H,3,13-15H2,1-2H3,(H,30,31)(H,32,33)/t27-,28+/m1/s1
InChIKeyIJOSJBQROXKMOT-IZLXSDGUSA-N
XLogP3.87
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-ethoxy-1,3-dihydroisoindol-2-yl]acetic acid?
The IUPAC name of 2-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-ethoxy-1,3-dihydroisoindol-2-yl]acetic acid (CID 10391968) is 2-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-ethoxy-1,3-dihydroisoindol-2-yl]acetic acid.
What is the SMILES notation for 2-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-ethoxy-1,3-dihydroisoindol-2-yl]acetic acid?
The canonical SMILES for 2-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-ethoxy-1,3-dihydroisoindol-2-yl]acetic acid is CCOc1ccc2c(c1)[C@H](c1ccc(OC)cc1OCC(=O)O)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-ethoxy-1,3-dihydroisoindol-2-yl]acetic acid?
The InChIKey is IJOSJBQROXKMOT-IZLXSDGUSA-N. The full InChI is InChI=1S/C28H27NO9/c1-3-35-18-6-7-19-21(11-18)28(20-8-5-17(34-2)12-23(20)36-14-26(32)33)29(13-25(30)31)27(19)16-4-9-22-24(10-16)38-15-37-22/h4-12,27-28H,3,13-15H2,1-2H3,(H,30,31)(H,32,33)/t27-,28+/m1/s1.
What are the key properties of 2-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-ethoxy-1,3-dihydroisoindol-2-yl]acetic acid?
2-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-ethoxy-1,3-dihydroisoindol-2-yl]acetic acid has a molecular weight of 521.52 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-ethoxy-1,3-dihydroisoindol-2-yl]acetic acid is sourced from PubChem (CID 10391968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).