4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid

C17H21NO4 — CID 118161020

IUPAC4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc2c(c1)C(=O)N(CC1CCC(C(=O)O)CC1)C2
InChIInChI=1S/C17H21NO4/c1-22-14-7-6-13-10-18(16(19)15(13)8-14)9-11-2-4-12(5-3-11)17(20)21/h6-8,11-12H,2-5,9-10H2,1H3,(H,20,21)
InChIKeyBIBWBBVNCUTJCA-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.54
Rot. Bonds4

About 4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid

4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 118161020) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID118161020
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc2c(c1)C(=O)N(CC1CCC(C(=O)O)CC1)C2
InChIInChI=1S/C17H21NO4/c1-22-14-7-6-13-10-18(16(19)15(13)8-14)9-11-2-4-12(5-3-11)17(20)21/h6-8,11-12H,2-5,9-10H2,1H3,(H,20,21)
InChIKeyBIBWBBVNCUTJCA-UHFFFAOYSA-N
XLogP2.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid (CID 118161020) is 4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid is COc1ccc2c(c1)C(=O)N(CC1CCC(C(=O)O)CC1)C2.
What is the InChIKey of 4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is BIBWBBVNCUTJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-22-14-7-6-13-10-18(16(19)15(13)8-14)9-11-2-4-12(5-3-11)17(20)21/h6-8,11-12H,2-5,9-10H2,1H3,(H,20,21).
What are the key properties of 4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid?
4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118161020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).