phthalic acid;1,2,3,4-tetrahydrochrysene

C26H22O4 — CID 174257293

IUPACphthalic acid;1,2,3,4-tetrahydrochrysene
SMILESO=C(O)c1ccccc1C(=O)O.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C8H6O4/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;9-7(10)5-3-1-2-4-6(5)8(11)12/h1,3,5,7,9-12H,2,4,6,8H2;1-4H,(H,9,10)(H,11,12)
InChIKeyZSLHKNSJTDRNCU-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.95
Rot. Bonds2

About phthalic acid;1,2,3,4-tetrahydrochrysene

phthalic acid;1,2,3,4-tetrahydrochrysene (PubChem CID 174257293) has the molecular formula C26H22O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is phthalic acid;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Namephthalic acid;1,2,3,4-tetrahydrochrysene
PubChem CID174257293
Molecular FormulaC26H22O4
Molecular Weight398.46 g/mol
Exact Mass398.15
IUPAC Namephthalic acid;1,2,3,4-tetrahydrochrysene
SMILESO=C(O)c1ccccc1C(=O)O.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C8H6O4/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;9-7(10)5-3-1-2-4-6(5)8(11)12/h1,3,5,7,9-12H,2,4,6,8H2;1-4H,(H,9,10)(H,11,12)
InChIKeyZSLHKNSJTDRNCU-UHFFFAOYSA-N
XLogP5.95
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropane-1,3-diol;phthalic acid;1,2,3,4-tetrahydrochrysene
CID 174280624
benzene;1,2,3,4-tetrahydrochrysene
CID 174248896
benzene;methane;1,2,3,4-tetrahydrochrysene
CID 174815578
methane;1,2,3,4-tetrahydrochrysene
CID 174298676
palladium;1,2,3,4-tetrahydrochrysene
CID 174462913
2-hydroxybenzamide;1,2,3,4-tetrahydrochrysene
CID 174920657
phenol;1,2,3,4-tetrahydrochrysene
CID 174851188
CID 174884926
CID 174884926
1-(7,8,9,10-tetrahydrochrysen-2-yl)naphthalene-2-carboxylic acid
CID 174556385
azane;furan-2-carboxylic acid;1,2,3,4-tetrahydrochrysene
CID 174828301
2H-isoquinolin-1-one;2-methylbenzene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene
CID 174567019
1-hydroxypentan-2-one;1,2,3,4-tetrahydrochrysene
CID 174551823

Frequently Asked Questions

What is the IUPAC name of phthalic acid;1,2,3,4-tetrahydrochrysene?
The IUPAC name of phthalic acid;1,2,3,4-tetrahydrochrysene (CID 174257293) is phthalic acid;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for phthalic acid;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for phthalic acid;1,2,3,4-tetrahydrochrysene is O=C(O)c1ccccc1C(=O)O.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of phthalic acid;1,2,3,4-tetrahydrochrysene?
The InChIKey is ZSLHKNSJTDRNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C8H6O4/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;9-7(10)5-3-1-2-4-6(5)8(11)12/h1,3,5,7,9-12H,2,4,6,8H2;1-4H,(H,9,10)(H,11,12).
What are the key properties of phthalic acid;1,2,3,4-tetrahydrochrysene?
phthalic acid;1,2,3,4-tetrahydrochrysene has a molecular weight of 398.46 g/mol, XLogP of 5.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phthalic acid;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174257293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).