4-methylbenzene-1,3-dicarboxylic acid;1-(quinolin-3-ylmethyl)pyrrole-2-carbaldehyde

C24H20N2O5 — CID 174463773

IUPAC4-methylbenzene-1,3-dicarboxylic acid;1-(quinolin-3-ylmethyl)pyrrole-2-carbaldehyde
SMILESCc1ccc(C(=O)O)cc1C(=O)O.O=Cc1cccn1Cc1cnc2ccccc2c1
InChIInChI=1S/C15H12N2O.C9H8O4/c18-11-14-5-3-7-17(14)10-12-8-13-4-1-2-6-15(13)16-9-12;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h1-9,11H,10H2;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeySLFCKMZRNOLTKG-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.29
Rot. Bonds5

About 4-methylbenzene-1,3-dicarboxylic acid;1-(quinolin-3-ylmethyl)pyrrole-2-carbaldehyde

4-methylbenzene-1,3-dicarboxylic acid;1-(quinolin-3-ylmethyl)pyrrole-2-carbaldehyde (PubChem CID 174463773) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is 4-methylbenzene-1,3-dicarboxylic acid;1-(quinolin-3-ylmethyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-methylbenzene-1,3-dicarboxylic acid;1-(quinolin-3-ylmethyl)pyrrole-2-carbaldehyde
PubChem CID174463773
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name4-methylbenzene-1,3-dicarboxylic acid;1-(quinolin-3-ylmethyl)pyrrole-2-carbaldehyde
SMILESCc1ccc(C(=O)O)cc1C(=O)O.O=Cc1cccn1Cc1cnc2ccccc2c1
InChIInChI=1S/C15H12N2O.C9H8O4/c18-11-14-5-3-7-17(14)10-12-8-13-4-1-2-6-15(13)16-9-12;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h1-9,11H,10H2;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeySLFCKMZRNOLTKG-UHFFFAOYSA-N
XLogP4.29
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;1-(quinolin-3-ylmethyl)pyrrole-2-carbaldehyde?
The IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;1-(quinolin-3-ylmethyl)pyrrole-2-carbaldehyde (CID 174463773) is 4-methylbenzene-1,3-dicarboxylic acid;1-(quinolin-3-ylmethyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-methylbenzene-1,3-dicarboxylic acid;1-(quinolin-3-ylmethyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 4-methylbenzene-1,3-dicarboxylic acid;1-(quinolin-3-ylmethyl)pyrrole-2-carbaldehyde is Cc1ccc(C(=O)O)cc1C(=O)O.O=Cc1cccn1Cc1cnc2ccccc2c1.
What is the InChIKey of 4-methylbenzene-1,3-dicarboxylic acid;1-(quinolin-3-ylmethyl)pyrrole-2-carbaldehyde?
The InChIKey is SLFCKMZRNOLTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O.C9H8O4/c18-11-14-5-3-7-17(14)10-12-8-13-4-1-2-6-15(13)16-9-12;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h1-9,11H,10H2;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-methylbenzene-1,3-dicarboxylic acid;1-(quinolin-3-ylmethyl)pyrrole-2-carbaldehyde?
4-methylbenzene-1,3-dicarboxylic acid;1-(quinolin-3-ylmethyl)pyrrole-2-carbaldehyde has a molecular weight of 416.43 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzene-1,3-dicarboxylic acid;1-(quinolin-3-ylmethyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 174463773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).