5-methylbenzene-1,3-dicarboxylic acid;1-phenylisoquinoline;quinoline

C33H26N2O4 — CID 174649685

IUPAC5-methylbenzene-1,3-dicarboxylic acid;1-phenylisoquinoline;quinoline
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1.c1ccc(-c2nccc3ccccc23)cc1.c1ccc2ncccc2c1
InChIInChI=1S/C15H11N.C9H7N.C9H8O4/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-9-8(4-1)5-3-7-10-9;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h1-11H;1-7H;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyDTUHWEWKSPSPDR-UHFFFAOYSA-N
MW514.58 g/mol
LogP7.53
Rot. Bonds3

About 5-methylbenzene-1,3-dicarboxylic acid;1-phenylisoquinoline;quinoline

5-methylbenzene-1,3-dicarboxylic acid;1-phenylisoquinoline;quinoline (PubChem CID 174649685) has the molecular formula C33H26N2O4 and a molecular weight of 514.58 g/mol. Its IUPAC name is 5-methylbenzene-1,3-dicarboxylic acid;1-phenylisoquinoline;quinoline.

Molecular Properties

Compound Name5-methylbenzene-1,3-dicarboxylic acid;1-phenylisoquinoline;quinoline
PubChem CID174649685
Molecular FormulaC33H26N2O4
Molecular Weight514.58 g/mol
Exact Mass514.19
IUPAC Name5-methylbenzene-1,3-dicarboxylic acid;1-phenylisoquinoline;quinoline
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1.c1ccc(-c2nccc3ccccc23)cc1.c1ccc2ncccc2c1
InChIInChI=1S/C15H11N.C9H7N.C9H8O4/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-9-8(4-1)5-3-7-10-9;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h1-11H;1-7H;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyDTUHWEWKSPSPDR-UHFFFAOYSA-N
XLogP7.53
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methylbenzene-1,3-dicarboxylic acid;1-phenylisoquinoline;quinoline?
The IUPAC name of 5-methylbenzene-1,3-dicarboxylic acid;1-phenylisoquinoline;quinoline (CID 174649685) is 5-methylbenzene-1,3-dicarboxylic acid;1-phenylisoquinoline;quinoline.
What is the SMILES notation for 5-methylbenzene-1,3-dicarboxylic acid;1-phenylisoquinoline;quinoline?
The canonical SMILES for 5-methylbenzene-1,3-dicarboxylic acid;1-phenylisoquinoline;quinoline is Cc1cc(C(=O)O)cc(C(=O)O)c1.c1ccc(-c2nccc3ccccc23)cc1.c1ccc2ncccc2c1.
What is the InChIKey of 5-methylbenzene-1,3-dicarboxylic acid;1-phenylisoquinoline;quinoline?
The InChIKey is DTUHWEWKSPSPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N.C9H7N.C9H8O4/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-9-8(4-1)5-3-7-10-9;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h1-11H;1-7H;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 5-methylbenzene-1,3-dicarboxylic acid;1-phenylisoquinoline;quinoline?
5-methylbenzene-1,3-dicarboxylic acid;1-phenylisoquinoline;quinoline has a molecular weight of 514.58 g/mol, XLogP of 7.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylbenzene-1,3-dicarboxylic acid;1-phenylisoquinoline;quinoline is sourced from PubChem (CID 174649685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).