3-[[2-(3,4-dichlorophenyl)-1,3-dihydroisoindol-5-yl]amino]-2-methylbenzoic acid

C22H18Cl2N2O2 — CID 54515229

IUPAC3-[[2-(3,4-dichlorophenyl)-1,3-dihydroisoindol-5-yl]amino]-2-methylbenzoic acid
SMILESCc1c(Nc2ccc3c(c2)CN(c2ccc(Cl)c(Cl)c2)C3)cccc1C(=O)O
InChIInChI=1S/C22H18Cl2N2O2/c1-13-18(22(27)28)3-2-4-21(13)25-16-6-5-14-11-26(12-15(14)9-16)17-7-8-19(23)20(24)10-17/h2-10,25H,11-12H2,1H3,(H,27,28)
InChIKeyYLYQEWXIBRFDJN-UHFFFAOYSA-N
MW413.30 g/mol
LogP6.26
Rot. Bonds4

About 3-[[2-(3,4-dichlorophenyl)-1,3-dihydroisoindol-5-yl]amino]-2-methylbenzoic acid

3-[[2-(3,4-dichlorophenyl)-1,3-dihydroisoindol-5-yl]amino]-2-methylbenzoic acid (PubChem CID 54515229) has the molecular formula C22H18Cl2N2O2 and a molecular weight of 413.30 g/mol. Its IUPAC name is 3-[[2-(3,4-dichlorophenyl)-1,3-dihydroisoindol-5-yl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(3,4-dichlorophenyl)-1,3-dihydroisoindol-5-yl]amino]-2-methylbenzoic acid
PubChem CID54515229
Molecular FormulaC22H18Cl2N2O2
Molecular Weight413.30 g/mol
Exact Mass412.07
IUPAC Name3-[[2-(3,4-dichlorophenyl)-1,3-dihydroisoindol-5-yl]amino]-2-methylbenzoic acid
SMILESCc1c(Nc2ccc3c(c2)CN(c2ccc(Cl)c(Cl)c2)C3)cccc1C(=O)O
InChIInChI=1S/C22H18Cl2N2O2/c1-13-18(22(27)28)3-2-4-21(13)25-16-6-5-14-11-26(12-15(14)9-16)17-7-8-19(23)20(24)10-17/h2-10,25H,11-12H2,1H3,(H,27,28)
InChIKeyYLYQEWXIBRFDJN-UHFFFAOYSA-N
XLogP6.26
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.30
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dichlorophenyl)-1,3-dihydroisoindol-5-yl]amino]-2-methylbenzoic acid?
The IUPAC name of 3-[[2-(3,4-dichlorophenyl)-1,3-dihydroisoindol-5-yl]amino]-2-methylbenzoic acid (CID 54515229) is 3-[[2-(3,4-dichlorophenyl)-1,3-dihydroisoindol-5-yl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[2-(3,4-dichlorophenyl)-1,3-dihydroisoindol-5-yl]amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[2-(3,4-dichlorophenyl)-1,3-dihydroisoindol-5-yl]amino]-2-methylbenzoic acid is Cc1c(Nc2ccc3c(c2)CN(c2ccc(Cl)c(Cl)c2)C3)cccc1C(=O)O.
What is the InChIKey of 3-[[2-(3,4-dichlorophenyl)-1,3-dihydroisoindol-5-yl]amino]-2-methylbenzoic acid?
The InChIKey is YLYQEWXIBRFDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O2/c1-13-18(22(27)28)3-2-4-21(13)25-16-6-5-14-11-26(12-15(14)9-16)17-7-8-19(23)20(24)10-17/h2-10,25H,11-12H2,1H3,(H,27,28).
What are the key properties of 3-[[2-(3,4-dichlorophenyl)-1,3-dihydroisoindol-5-yl]amino]-2-methylbenzoic acid?
3-[[2-(3,4-dichlorophenyl)-1,3-dihydroisoindol-5-yl]amino]-2-methylbenzoic acid has a molecular weight of 413.30 g/mol, XLogP of 6.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dichlorophenyl)-1,3-dihydroisoindol-5-yl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 54515229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).