2-amino-3-[2-chloro-4-(4-chlorophenyl)phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one

C23H20Cl2N2O — CID 69182106

IUPAC2-amino-3-[2-chloro-4-(4-chlorophenyl)phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one
SMILESNC(Cc1ccc(-c2ccc(Cl)cc2)cc1Cl)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C23H20Cl2N2O/c24-20-9-7-15(8-10-20)16-5-6-17(21(25)11-16)12-22(26)23(28)27-13-18-3-1-2-4-19(18)14-27/h1-11,22H,12-14,26H2
InChIKeyJCVZNPCFGZSRJO-UHFFFAOYSA-N
MW411.33 g/mol
LogP5.07
Rot. Bonds4

About 2-amino-3-[2-chloro-4-(4-chlorophenyl)phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one

2-amino-3-[2-chloro-4-(4-chlorophenyl)phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one (PubChem CID 69182106) has the molecular formula C23H20Cl2N2O and a molecular weight of 411.33 g/mol. Its IUPAC name is 2-amino-3-[2-chloro-4-(4-chlorophenyl)phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one.

Molecular Properties

Compound Name2-amino-3-[2-chloro-4-(4-chlorophenyl)phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one
PubChem CID69182106
Molecular FormulaC23H20Cl2N2O
Molecular Weight411.33 g/mol
Exact Mass410.10
IUPAC Name2-amino-3-[2-chloro-4-(4-chlorophenyl)phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one
SMILESNC(Cc1ccc(-c2ccc(Cl)cc2)cc1Cl)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C23H20Cl2N2O/c24-20-9-7-15(8-10-20)16-5-6-17(21(25)11-16)12-22(26)23(28)27-13-18-3-1-2-4-19(18)14-27/h1-11,22H,12-14,26H2
InChIKeyJCVZNPCFGZSRJO-UHFFFAOYSA-N
XLogP5.07
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.33
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-chloro-4-(4-chlorophenyl)phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one?
The IUPAC name of 2-amino-3-[2-chloro-4-(4-chlorophenyl)phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one (CID 69182106) is 2-amino-3-[2-chloro-4-(4-chlorophenyl)phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one.
What is the SMILES notation for 2-amino-3-[2-chloro-4-(4-chlorophenyl)phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one?
The canonical SMILES for 2-amino-3-[2-chloro-4-(4-chlorophenyl)phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one is NC(Cc1ccc(-c2ccc(Cl)cc2)cc1Cl)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of 2-amino-3-[2-chloro-4-(4-chlorophenyl)phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one?
The InChIKey is JCVZNPCFGZSRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O/c24-20-9-7-15(8-10-20)16-5-6-17(21(25)11-16)12-22(26)23(28)27-13-18-3-1-2-4-19(18)14-27/h1-11,22H,12-14,26H2.
What are the key properties of 2-amino-3-[2-chloro-4-(4-chlorophenyl)phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one?
2-amino-3-[2-chloro-4-(4-chlorophenyl)phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one has a molecular weight of 411.33 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-chloro-4-(4-chlorophenyl)phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one is sourced from PubChem (CID 69182106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).