5-chloro-3-(4-methoxyphenyl)-2H-isoindole-1-carboxylic acid

C16H12ClNO3 — CID 22764370

IUPAC5-chloro-3-(4-methoxyphenyl)-2H-isoindole-1-carboxylic acid
SMILESCOc1ccc(-c2[nH]c(C(=O)O)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C16H12ClNO3/c1-21-11-5-2-9(3-6-11)14-13-8-10(17)4-7-12(13)15(18-14)16(19)20/h2-8,18H,1H3,(H,19,20)
InChIKeyHPSIEHJAUJJOQN-UHFFFAOYSA-N
MW301.73 g/mol
LogP4.20
Rot. Bonds3

About 5-chloro-3-(4-methoxyphenyl)-2H-isoindole-1-carboxylic acid

5-chloro-3-(4-methoxyphenyl)-2H-isoindole-1-carboxylic acid (PubChem CID 22764370) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 5-chloro-3-(4-methoxyphenyl)-2H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-(4-methoxyphenyl)-2H-isoindole-1-carboxylic acid
PubChem CID22764370
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name5-chloro-3-(4-methoxyphenyl)-2H-isoindole-1-carboxylic acid
SMILESCOc1ccc(-c2[nH]c(C(=O)O)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C16H12ClNO3/c1-21-11-5-2-9(3-6-11)14-13-8-10(17)4-7-12(13)15(18-14)16(19)20/h2-8,18H,1H3,(H,19,20)
InChIKeyHPSIEHJAUJJOQN-UHFFFAOYSA-N
XLogP4.20
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-5-methyl-2H-isoindole-1-carboxylic acid
CID 22755951
5-chloro-N-[2-(diethylamino)ethyl]-3-(4-methoxyphenyl)-2H-isoindole-1-carboxamide
CID 154334574
5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 100951026
6-chloro-2-(4-methoxyphenyl)quinoline-4-carboxylic acid
CID 4277393
5-chloro-3-(3,5-dimethoxyphenyl)sulfanyl-1H-indole-2-carboxylic acid
CID 11545071
5-chloro-3-cyclopropyl-2-(4-methoxyphenyl)-1H-indole
CID 143870441
6-chloro-2-(4-methoxyphenyl)-3,1-benzoxazin-4-one
CID 2191162
3-(4-chlorophenyl)-6-(4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 71821260
[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1H-imidazol-2-yl] N,N-dimethylcarbamate
CID 69444382
3-hydroxy-2-(4-methoxyphenyl)-4-oxo-1H-quinoline-7-carboxylic acid
CID 153379054
1-chloro-4-(4-methoxyphenyl)benzene
CID 612791
5-(4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 15687843

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(4-methoxyphenyl)-2H-isoindole-1-carboxylic acid?
The IUPAC name of 5-chloro-3-(4-methoxyphenyl)-2H-isoindole-1-carboxylic acid (CID 22764370) is 5-chloro-3-(4-methoxyphenyl)-2H-isoindole-1-carboxylic acid.
What is the SMILES notation for 5-chloro-3-(4-methoxyphenyl)-2H-isoindole-1-carboxylic acid?
The canonical SMILES for 5-chloro-3-(4-methoxyphenyl)-2H-isoindole-1-carboxylic acid is COc1ccc(-c2[nH]c(C(=O)O)c3ccc(Cl)cc23)cc1.
What is the InChIKey of 5-chloro-3-(4-methoxyphenyl)-2H-isoindole-1-carboxylic acid?
The InChIKey is HPSIEHJAUJJOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c1-21-11-5-2-9(3-6-11)14-13-8-10(17)4-7-12(13)15(18-14)16(19)20/h2-8,18H,1H3,(H,19,20).
What are the key properties of 5-chloro-3-(4-methoxyphenyl)-2H-isoindole-1-carboxylic acid?
5-chloro-3-(4-methoxyphenyl)-2H-isoindole-1-carboxylic acid has a molecular weight of 301.73 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(4-methoxyphenyl)-2H-isoindole-1-carboxylic acid is sourced from PubChem (CID 22764370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).