2-methylbenzene-1,3-dicarboxylic acid;1-(2-methylphenyl)naphthalene

C26H22O4 — CID 174256313

IUPAC2-methylbenzene-1,3-dicarboxylic acid;1-(2-methylphenyl)naphthalene
SMILESCc1c(C(=O)O)cccc1C(=O)O.Cc1ccccc1-c1cccc2ccccc12
InChIInChI=1S/C17H14.C9H8O4/c1-13-7-2-4-10-15(13)17-12-6-9-14-8-3-5-11-16(14)17;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-12H,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyZUIJHYUMBYFCIO-UHFFFAOYSA-N
MW398.46 g/mol
LogP6.21
Rot. Bonds3

About 2-methylbenzene-1,3-dicarboxylic acid;1-(2-methylphenyl)naphthalene

2-methylbenzene-1,3-dicarboxylic acid;1-(2-methylphenyl)naphthalene (PubChem CID 174256313) has the molecular formula C26H22O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-methylbenzene-1,3-dicarboxylic acid;1-(2-methylphenyl)naphthalene.

Molecular Properties

Compound Name2-methylbenzene-1,3-dicarboxylic acid;1-(2-methylphenyl)naphthalene
PubChem CID174256313
Molecular FormulaC26H22O4
Molecular Weight398.46 g/mol
Exact Mass398.15
IUPAC Name2-methylbenzene-1,3-dicarboxylic acid;1-(2-methylphenyl)naphthalene
SMILESCc1c(C(=O)O)cccc1C(=O)O.Cc1ccccc1-c1cccc2ccccc12
InChIInChI=1S/C17H14.C9H8O4/c1-13-7-2-4-10-15(13)17-12-6-9-14-8-3-5-11-16(14)17;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-12H,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyZUIJHYUMBYFCIO-UHFFFAOYSA-N
XLogP6.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
CID 174493325
2-methyl-3-(4-methylnaphthalen-1-yl)benzoic acid
CID 53405299
2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylpropan-1-one
CID 174507972
3-(2-methylphenyl)naphthalene-2-carboxylic acid
CID 171127461
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
carbonic acid;1-methylnaphthalene
CID 66808059
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
carbonic acid;1-methyl-2-(2-methylphenyl)benzene
CID 67741238
methanolate;bis(naphthalene-1-carboxylic acid);titanium(2+)
CID 91869033
1-(2-fluoro-3-methylphenyl)naphthalene
CID 90266560
4-tert-butyl-2-naphthalen-1-ylbenzoic acid
CID 22306797

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;1-(2-methylphenyl)naphthalene?
The IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;1-(2-methylphenyl)naphthalene (CID 174256313) is 2-methylbenzene-1,3-dicarboxylic acid;1-(2-methylphenyl)naphthalene.
What is the SMILES notation for 2-methylbenzene-1,3-dicarboxylic acid;1-(2-methylphenyl)naphthalene?
The canonical SMILES for 2-methylbenzene-1,3-dicarboxylic acid;1-(2-methylphenyl)naphthalene is Cc1c(C(=O)O)cccc1C(=O)O.Cc1ccccc1-c1cccc2ccccc12.
What is the InChIKey of 2-methylbenzene-1,3-dicarboxylic acid;1-(2-methylphenyl)naphthalene?
The InChIKey is ZUIJHYUMBYFCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14.C9H8O4/c1-13-7-2-4-10-15(13)17-12-6-9-14-8-3-5-11-16(14)17;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-12H,1H3;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-methylbenzene-1,3-dicarboxylic acid;1-(2-methylphenyl)naphthalene?
2-methylbenzene-1,3-dicarboxylic acid;1-(2-methylphenyl)naphthalene has a molecular weight of 398.46 g/mol, XLogP of 6.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,3-dicarboxylic acid;1-(2-methylphenyl)naphthalene is sourced from PubChem (CID 174256313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).