5-(1,3-dioxo-5-tetradec-1-ynylisoindol-2-yl)benzene-1,3-dicarboxylic acid

C30H33NO6 — CID 59499562

IUPAC5-(1,3-dioxo-5-tetradec-1-ynylisoindol-2-yl)benzene-1,3-dicarboxylic acid
SMILESCCCCCCCCCCCCC#Cc1ccc2c(c1)C(=O)N(c1cc(C(=O)O)cc(C(=O)O)c1)C2=O
InChIInChI=1S/C30H33NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-15-16-25-26(17-21)28(33)31(27(25)32)24-19-22(29(34)35)18-23(20-24)30(36)37/h15-20H,2-12H2,1H3,(H,34,35)(H,36,37)
InChIKeyZMSBKHJBVAVNNE-UHFFFAOYSA-N
MW503.60 g/mol
LogP6.55
Rot. Bonds13

About 5-(1,3-dioxo-5-tetradec-1-ynylisoindol-2-yl)benzene-1,3-dicarboxylic acid

5-(1,3-dioxo-5-tetradec-1-ynylisoindol-2-yl)benzene-1,3-dicarboxylic acid (PubChem CID 59499562) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is 5-(1,3-dioxo-5-tetradec-1-ynylisoindol-2-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(1,3-dioxo-5-tetradec-1-ynylisoindol-2-yl)benzene-1,3-dicarboxylic acid
PubChem CID59499562
Molecular FormulaC30H33NO6
Molecular Weight503.60 g/mol
Exact Mass503.23
IUPAC Name5-(1,3-dioxo-5-tetradec-1-ynylisoindol-2-yl)benzene-1,3-dicarboxylic acid
SMILESCCCCCCCCCCCCC#Cc1ccc2c(c1)C(=O)N(c1cc(C(=O)O)cc(C(=O)O)c1)C2=O
InChIInChI=1S/C30H33NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-15-16-25-26(17-21)28(33)31(27(25)32)24-19-22(29(34)35)18-23(20-24)30(36)37/h15-20H,2-12H2,1H3,(H,34,35)(H,36,37)
InChIKeyZMSBKHJBVAVNNE-UHFFFAOYSA-N
XLogP6.55
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxo-5-tetradec-1-ynylisoindol-2-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(1,3-dioxo-5-tetradec-1-ynylisoindol-2-yl)benzene-1,3-dicarboxylic acid (CID 59499562) is 5-(1,3-dioxo-5-tetradec-1-ynylisoindol-2-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(1,3-dioxo-5-tetradec-1-ynylisoindol-2-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(1,3-dioxo-5-tetradec-1-ynylisoindol-2-yl)benzene-1,3-dicarboxylic acid is CCCCCCCCCCCCC#Cc1ccc2c(c1)C(=O)N(c1cc(C(=O)O)cc(C(=O)O)c1)C2=O.
What is the InChIKey of 5-(1,3-dioxo-5-tetradec-1-ynylisoindol-2-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is ZMSBKHJBVAVNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-15-16-25-26(17-21)28(33)31(27(25)32)24-19-22(29(34)35)18-23(20-24)30(36)37/h15-20H,2-12H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 5-(1,3-dioxo-5-tetradec-1-ynylisoindol-2-yl)benzene-1,3-dicarboxylic acid?
5-(1,3-dioxo-5-tetradec-1-ynylisoindol-2-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 503.60 g/mol, XLogP of 6.55, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxo-5-tetradec-1-ynylisoindol-2-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 59499562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).