phthalic acid;toluene

C22H22O4 — CID 174855044

IUPACphthalic acid;toluene
SMILESCc1ccccc1.Cc1ccccc1.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.2C7H8/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-7-5-3-2-4-6-7/h1-4H,(H,9,10)(H,11,12);2*2-6H,1H3
InChIKeyMNBHHXKRFOKHNI-UHFFFAOYSA-N
MW350.41 g/mol
LogP5.07
Rot. Bonds2

About phthalic acid;toluene

phthalic acid;toluene (PubChem CID 174855044) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is phthalic acid;toluene.

Molecular Properties

Compound Namephthalic acid;toluene
PubChem CID174855044
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Namephthalic acid;toluene
SMILESCc1ccccc1.Cc1ccccc1.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.2C7H8/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-7-5-3-2-4-6-7/h1-4H,(H,9,10)(H,11,12);2*2-6H,1H3
InChIKeyMNBHHXKRFOKHNI-UHFFFAOYSA-N
XLogP5.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.41
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of phthalic acid;toluene?
The IUPAC name of phthalic acid;toluene (CID 174855044) is phthalic acid;toluene.
What is the SMILES notation for phthalic acid;toluene?
The canonical SMILES for phthalic acid;toluene is Cc1ccccc1.Cc1ccccc1.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of phthalic acid;toluene?
The InChIKey is MNBHHXKRFOKHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.2C7H8/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-7-5-3-2-4-6-7/h1-4H,(H,9,10)(H,11,12);2*2-6H,1H3.
What are the key properties of phthalic acid;toluene?
phthalic acid;toluene has a molecular weight of 350.41 g/mol, XLogP of 5.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phthalic acid;toluene is sourced from PubChem (CID 174855044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).