phthalic acid;3,4,5,6-tetrahydrochrysene

C26H22O4 — CID 174338796

IUPACphthalic acid;3,4,5,6-tetrahydrochrysene
SMILESC1=Cc2ccc3c(c2CC1)CCc1ccccc1-3.O=C(O)c1ccccc1C(=O)O
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/h1-3,5-7,10,12H,4,8-9,11H2;1-4H,(H,9,10)(H,11,12)
InChIKeyOPIQQBYUAZEGQG-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.49
Rot. Bonds2

About phthalic acid;3,4,5,6-tetrahydrochrysene

phthalic acid;3,4,5,6-tetrahydrochrysene (PubChem CID 174338796) has the molecular formula C26H22O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is phthalic acid;3,4,5,6-tetrahydrochrysene.

Molecular Properties

Compound Namephthalic acid;3,4,5,6-tetrahydrochrysene
PubChem CID174338796
Molecular FormulaC26H22O4
Molecular Weight398.46 g/mol
Exact Mass398.15
IUPAC Namephthalic acid;3,4,5,6-tetrahydrochrysene
SMILESC1=Cc2ccc3c(c2CC1)CCc1ccccc1-3.O=C(O)c1ccccc1C(=O)O
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/h1-3,5-7,10,12H,4,8-9,11H2;1-4H,(H,9,10)(H,11,12)
InChIKeyOPIQQBYUAZEGQG-UHFFFAOYSA-N
XLogP5.49
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 ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methylbenzene-1,3-dicarboxylic acid;3,4,5,6-tetrahydrochrysene
CID 174251093
1H-pyrimidin-6-one;3,4,5,6-tetrahydrochrysene
CID 174480869
7-fluoro-3,4,5,6-tetrahydrochrysene
CID 174264510
tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-6-carboxylic acid
CID 13281341
7H-purine;3,4,5,6-tetrahydrochrysene
CID 175316271
9-methyl-3,4,5,6-tetrahydrochrysene
CID 144659950
tert-butyl 3,4,5,6-tetrahydrochrysene-2-carboxylate
CID 175318145
7-chloro-3,4,5,6-tetrahydrochrysene;3-methylfuran;2,2,2-trifluoroacetic acid
CID 174270512
3,4,5,6-tetrahydrochrysen-3-ylmethanamine
CID 174311075
3,4,5,6-tetrahydro-2H-chrysen-1-one
CID 14148821
bis(oxygen(2-));phthalic acid;titanium(4+)
CID 161084506
7-(3,4-dimethoxyphenyl)-3,4,5,6-tetrahydrochrysene
CID 174419815

Frequently Asked Questions

What is the IUPAC name of phthalic acid;3,4,5,6-tetrahydrochrysene?
The IUPAC name of phthalic acid;3,4,5,6-tetrahydrochrysene (CID 174338796) is phthalic acid;3,4,5,6-tetrahydrochrysene.
What is the SMILES notation for phthalic acid;3,4,5,6-tetrahydrochrysene?
The canonical SMILES for phthalic acid;3,4,5,6-tetrahydrochrysene is C1=Cc2ccc3c(c2CC1)CCc1ccccc1-3.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of phthalic acid;3,4,5,6-tetrahydrochrysene?
The InChIKey is OPIQQBYUAZEGQG-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/h1-3,5-7,10,12H,4,8-9,11H2;1-4H,(H,9,10)(H,11,12).
What are the key properties of phthalic acid;3,4,5,6-tetrahydrochrysene?
phthalic acid;3,4,5,6-tetrahydrochrysene has a molecular weight of 398.46 g/mol, XLogP of 5.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phthalic acid;3,4,5,6-tetrahydrochrysene is sourced from PubChem (CID 174338796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).