3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid

C22H20N2O5 — CID 1230975

IUPAC3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1
InChIInChI=1S/C22H20N2O5/c25-19(23-15-6-4-5-14(11-15)22(28)29)13-9-10-17-18(12-13)21(27)24(20(17)26)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8H2,(H,23,25)(H,28,29)
InChIKeyFXDLPTVXBDPKOE-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.57
Rot. Bonds4

About 3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid

3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid (PubChem CID 1230975) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is 3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid
PubChem CID1230975
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1
InChIInChI=1S/C22H20N2O5/c25-19(23-15-6-4-5-14(11-15)22(28)29)13-9-10-17-18(12-13)21(27)24(20(17)26)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8H2,(H,23,25)(H,28,29)
InChIKeyFXDLPTVXBDPKOE-UHFFFAOYSA-N
XLogP3.57
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid?
The IUPAC name of 3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid (CID 1230975) is 3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1.
What is the InChIKey of 3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid?
The InChIKey is FXDLPTVXBDPKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c25-19(23-15-6-4-5-14(11-15)22(28)29)13-9-10-17-18(12-13)21(27)24(20(17)26)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8H2,(H,23,25)(H,28,29).
What are the key properties of 3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid?
3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid has a molecular weight of 392.41 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 1230975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).