2-methylbenzene-1,3-dicarboxylic acid;(3-methyl-1,2-oxazol-5-yl)-(1,2,3,4-tetrahydrochrysen-1-yl)methanone;quinoline-4-carboxylic acid

C42H34N2O8 — CID 174535839

IUPAC2-methylbenzene-1,3-dicarboxylic acid;(3-methyl-1,2-oxazol-5-yl)-(1,2,3,4-tetrahydrochrysen-1-yl)methanone;quinoline-4-carboxylic acid
SMILESCc1c(C(=O)O)cccc1C(=O)O.Cc1cc(C(=O)C2CCCc3c2ccc2c3ccc3ccccc32)on1.O=C(O)c1ccnc2ccccc12
InChIInChI=1S/C23H19NO2.C10H7NO2.C9H8O4/c1-14-13-22(26-24-14)23(25)21-8-4-7-17-19-10-9-15-5-2-3-6-16(15)18(19)11-12-20(17)21;12-10(13)8-5-6-11-9-4-2-1-3-7(8)9;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-3,5-6,9-13,21H,4,7-8H2,1H3;1-6H,(H,12,13);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyMPJOIHCAKOGEKW-UHFFFAOYSA-N
MW694.74 g/mol
LogP8.92
Rot. Bonds5

About 2-methylbenzene-1,3-dicarboxylic acid;(3-methyl-1,2-oxazol-5-yl)-(1,2,3,4-tetrahydrochrysen-1-yl)methanone;quinoline-4-carboxylic acid

2-methylbenzene-1,3-dicarboxylic acid;(3-methyl-1,2-oxazol-5-yl)-(1,2,3,4-tetrahydrochrysen-1-yl)methanone;quinoline-4-carboxylic acid (PubChem CID 174535839) has the molecular formula C42H34N2O8 and a molecular weight of 694.74 g/mol. Its IUPAC name is 2-methylbenzene-1,3-dicarboxylic acid;(3-methyl-1,2-oxazol-5-yl)-(1,2,3,4-tetrahydrochrysen-1-yl)methanone;quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-methylbenzene-1,3-dicarboxylic acid;(3-methyl-1,2-oxazol-5-yl)-(1,2,3,4-tetrahydrochrysen-1-yl)methanone;quinoline-4-carboxylic acid
PubChem CID174535839
Molecular FormulaC42H34N2O8
Molecular Weight694.74 g/mol
Exact Mass694.23
IUPAC Name2-methylbenzene-1,3-dicarboxylic acid;(3-methyl-1,2-oxazol-5-yl)-(1,2,3,4-tetrahydrochrysen-1-yl)methanone;quinoline-4-carboxylic acid
SMILESCc1c(C(=O)O)cccc1C(=O)O.Cc1cc(C(=O)C2CCCc3c2ccc2c3ccc3ccccc32)on1.O=C(O)c1ccnc2ccccc12
InChIInChI=1S/C23H19NO2.C10H7NO2.C9H8O4/c1-14-13-22(26-24-14)23(25)21-8-4-7-17-19-10-9-15-5-2-3-6-16(15)18(19)11-12-20(17)21;12-10(13)8-5-6-11-9-4-2-1-3-7(8)9;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-3,5-6,9-13,21H,4,7-8H2,1H3;1-6H,(H,12,13);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyMPJOIHCAKOGEKW-UHFFFAOYSA-N
XLogP8.92
TPSA167.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.74
LogP ≤ 58.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;(3-methyl-1,2-oxazol-5-yl)-(1,2,3,4-tetrahydrochrysen-1-yl)methanone;quinoline-4-carboxylic acid?
The IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;(3-methyl-1,2-oxazol-5-yl)-(1,2,3,4-tetrahydrochrysen-1-yl)methanone;quinoline-4-carboxylic acid (CID 174535839) is 2-methylbenzene-1,3-dicarboxylic acid;(3-methyl-1,2-oxazol-5-yl)-(1,2,3,4-tetrahydrochrysen-1-yl)methanone;quinoline-4-carboxylic acid.
What is the SMILES notation for 2-methylbenzene-1,3-dicarboxylic acid;(3-methyl-1,2-oxazol-5-yl)-(1,2,3,4-tetrahydrochrysen-1-yl)methanone;quinoline-4-carboxylic acid?
The canonical SMILES for 2-methylbenzene-1,3-dicarboxylic acid;(3-methyl-1,2-oxazol-5-yl)-(1,2,3,4-tetrahydrochrysen-1-yl)methanone;quinoline-4-carboxylic acid is Cc1c(C(=O)O)cccc1C(=O)O.Cc1cc(C(=O)C2CCCc3c2ccc2c3ccc3ccccc32)on1.O=C(O)c1ccnc2ccccc12.
What is the InChIKey of 2-methylbenzene-1,3-dicarboxylic acid;(3-methyl-1,2-oxazol-5-yl)-(1,2,3,4-tetrahydrochrysen-1-yl)methanone;quinoline-4-carboxylic acid?
The InChIKey is MPJOIHCAKOGEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2.C10H7NO2.C9H8O4/c1-14-13-22(26-24-14)23(25)21-8-4-7-17-19-10-9-15-5-2-3-6-16(15)18(19)11-12-20(17)21;12-10(13)8-5-6-11-9-4-2-1-3-7(8)9;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-3,5-6,9-13,21H,4,7-8H2,1H3;1-6H,(H,12,13);2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-methylbenzene-1,3-dicarboxylic acid;(3-methyl-1,2-oxazol-5-yl)-(1,2,3,4-tetrahydrochrysen-1-yl)methanone;quinoline-4-carboxylic acid?
2-methylbenzene-1,3-dicarboxylic acid;(3-methyl-1,2-oxazol-5-yl)-(1,2,3,4-tetrahydrochrysen-1-yl)methanone;quinoline-4-carboxylic acid has a molecular weight of 694.74 g/mol, XLogP of 8.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,3-dicarboxylic acid;(3-methyl-1,2-oxazol-5-yl)-(1,2,3,4-tetrahydrochrysen-1-yl)methanone;quinoline-4-carboxylic acid is sourced from PubChem (CID 174535839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).