1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxo-1H-isoindole-5-carboxylic acid

C21H13Cl2FN2O3 — CID 175783112

IUPAC1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxo-1H-isoindole-5-carboxylic acid
SMILESO=C(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)C2c1ccc(Cl)cc1
InChIInChI=1S/C21H13Cl2FN2O3/c22-13-3-1-11(2-4-13)19-18-16(7-12(21(28)29)8-17(18)24)20(27)26(19)10-15-6-5-14(23)9-25-15/h1-9,19H,10H2,(H,28,29)
InChIKeyFRJKHAPRTFMGIN-UHFFFAOYSA-N
MW431.25 g/mol
LogP4.97
Rot. Bonds4

About 1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxo-1H-isoindole-5-carboxylic acid

1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxo-1H-isoindole-5-carboxylic acid (PubChem CID 175783112) has the molecular formula C21H13Cl2FN2O3 and a molecular weight of 431.25 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxo-1H-isoindole-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxo-1H-isoindole-5-carboxylic acid
PubChem CID175783112
Molecular FormulaC21H13Cl2FN2O3
Molecular Weight431.25 g/mol
Exact Mass430.03
IUPAC Name1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxo-1H-isoindole-5-carboxylic acid
SMILESO=C(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)C2c1ccc(Cl)cc1
InChIInChI=1S/C21H13Cl2FN2O3/c22-13-3-1-11(2-4-13)19-18-16(7-12(21(28)29)8-17(18)24)20(27)26(19)10-15-6-5-14(23)9-25-15/h1-9,19H,10H2,(H,28,29)
InChIKeyFRJKHAPRTFMGIN-UHFFFAOYSA-N
XLogP4.97
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.25
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxo-1H-isoindole-5-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxo-1H-isoindole-5-carboxylic acid (CID 175783112) is 1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxo-1H-isoindole-5-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxo-1H-isoindole-5-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxo-1H-isoindole-5-carboxylic acid is O=C(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)C2c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxo-1H-isoindole-5-carboxylic acid?
The InChIKey is FRJKHAPRTFMGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2FN2O3/c22-13-3-1-11(2-4-13)19-18-16(7-12(21(28)29)8-17(18)24)20(27)26(19)10-15-6-5-14(23)9-25-15/h1-9,19H,10H2,(H,28,29).
What are the key properties of 1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxo-1H-isoindole-5-carboxylic acid?
1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxo-1H-isoindole-5-carboxylic acid has a molecular weight of 431.25 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-3-oxo-1H-isoindole-5-carboxylic acid is sourced from PubChem (CID 175783112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).