7-amino-1-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylic acid

C23H18ClFN2O4 — CID 171545159

IUPAC7-amino-1-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylic acid
SMILESCOc1ccc(CN2C(=O)c3cc(C(=O)O)cc(N)c3C2c2cc(F)ccc2Cl)cc1
InChIInChI=1S/C23H18ClFN2O4/c1-31-15-5-2-12(3-6-15)11-27-21(16-10-14(25)4-7-18(16)24)20-17(22(27)28)8-13(23(29)30)9-19(20)26/h2-10,21H,11,26H2,1H3,(H,29,30)
InChIKeyVMTXNFHDLRXEHI-UHFFFAOYSA-N
MW440.86 g/mol
LogP4.51
Rot. Bonds5

About 7-amino-1-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylic acid

7-amino-1-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylic acid (PubChem CID 171545159) has the molecular formula C23H18ClFN2O4 and a molecular weight of 440.86 g/mol. Its IUPAC name is 7-amino-1-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylic acid.

Molecular Properties

Compound Name7-amino-1-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylic acid
PubChem CID171545159
Molecular FormulaC23H18ClFN2O4
Molecular Weight440.86 g/mol
Exact Mass440.09
IUPAC Name7-amino-1-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylic acid
SMILESCOc1ccc(CN2C(=O)c3cc(C(=O)O)cc(N)c3C2c2cc(F)ccc2Cl)cc1
InChIInChI=1S/C23H18ClFN2O4/c1-31-15-5-2-12(3-6-15)11-27-21(16-10-14(25)4-7-18(16)24)20-17(22(27)28)8-13(23(29)30)9-19(20)26/h2-10,21H,11,26H2,1H3,(H,29,30)
InChIKeyVMTXNFHDLRXEHI-UHFFFAOYSA-N
XLogP4.51
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylic acid?
The IUPAC name of 7-amino-1-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylic acid (CID 171545159) is 7-amino-1-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylic acid.
What is the SMILES notation for 7-amino-1-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylic acid?
The canonical SMILES for 7-amino-1-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylic acid is COc1ccc(CN2C(=O)c3cc(C(=O)O)cc(N)c3C2c2cc(F)ccc2Cl)cc1.
What is the InChIKey of 7-amino-1-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylic acid?
The InChIKey is VMTXNFHDLRXEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O4/c1-31-15-5-2-12(3-6-15)11-27-21(16-10-14(25)4-7-18(16)24)20-17(22(27)28)8-13(23(29)30)9-19(20)26/h2-10,21H,11,26H2,1H3,(H,29,30).
What are the key properties of 7-amino-1-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylic acid?
7-amino-1-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylic acid has a molecular weight of 440.86 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(2-chloro-5-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-5-carboxylic acid is sourced from PubChem (CID 171545159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).