2H-isoquinolin-1-one;2-methylbenzene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene

C36H31NO5 — CID 174567019

IUPAC2H-isoquinolin-1-one;2-methylbenzene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene
SMILESCc1c(C(=O)O)cccc1C(=O)O.O=c1[nH]ccc2ccccc12.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C9H7NO.C9H8O4/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;11-9-8-4-2-1-3-7(8)5-6-10-9;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h1,3,5,7,9-12H,2,4,6,8H2;1-6H,(H,10,11);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyCLHYZMRZDXNQAM-UHFFFAOYSA-N
MW557.65 g/mol
LogP7.79
Rot. Bonds2

About 2H-isoquinolin-1-one;2-methylbenzene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene

2H-isoquinolin-1-one;2-methylbenzene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene (PubChem CID 174567019) has the molecular formula C36H31NO5 and a molecular weight of 557.65 g/mol. Its IUPAC name is 2H-isoquinolin-1-one;2-methylbenzene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name2H-isoquinolin-1-one;2-methylbenzene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene
PubChem CID174567019
Molecular FormulaC36H31NO5
Molecular Weight557.65 g/mol
Exact Mass557.22
IUPAC Name2H-isoquinolin-1-one;2-methylbenzene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene
SMILESCc1c(C(=O)O)cccc1C(=O)O.O=c1[nH]ccc2ccccc12.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C9H7NO.C9H8O4/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;11-9-8-4-2-1-3-7(8)5-6-10-9;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h1,3,5,7,9-12H,2,4,6,8H2;1-6H,(H,10,11);2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyCLHYZMRZDXNQAM-UHFFFAOYSA-N
XLogP7.79
TPSA107.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 174884926
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Frequently Asked Questions

What is the IUPAC name of 2H-isoquinolin-1-one;2-methylbenzene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene?
The IUPAC name of 2H-isoquinolin-1-one;2-methylbenzene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene (CID 174567019) is 2H-isoquinolin-1-one;2-methylbenzene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 2H-isoquinolin-1-one;2-methylbenzene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 2H-isoquinolin-1-one;2-methylbenzene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene is Cc1c(C(=O)O)cccc1C(=O)O.O=c1[nH]ccc2ccccc12.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of 2H-isoquinolin-1-one;2-methylbenzene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene?
The InChIKey is CLHYZMRZDXNQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C9H7NO.C9H8O4/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;11-9-8-4-2-1-3-7(8)5-6-10-9;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h1,3,5,7,9-12H,2,4,6,8H2;1-6H,(H,10,11);2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2H-isoquinolin-1-one;2-methylbenzene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene?
2H-isoquinolin-1-one;2-methylbenzene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene has a molecular weight of 557.65 g/mol, XLogP of 7.79, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-isoquinolin-1-one;2-methylbenzene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174567019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).