2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylpropan-1-one

C22H20O5 — CID 174507972

IUPAC2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylpropan-1-one
SMILESCCC(=O)c1cccc2ccccc12.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C13H12O.C9H8O4/c1-2-13(14)12-9-5-7-10-6-3-4-8-11(10)12;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h3-9H,2H2,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyOVJPISXYMJVZEX-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.82
Rot. Bonds4

About 2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylpropan-1-one

2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylpropan-1-one (PubChem CID 174507972) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylpropan-1-one.

Molecular Properties

Compound Name2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylpropan-1-one
PubChem CID174507972
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Name2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylpropan-1-one
SMILESCCC(=O)c1cccc2ccccc12.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C13H12O.C9H8O4/c1-2-13(14)12-9-5-7-10-6-3-4-8-11(10)12;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h3-9H,2H2,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyOVJPISXYMJVZEX-UHFFFAOYSA-N
XLogP4.82
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
CID 174493325
naphthalene-1-carboxylic acid;propanoic acid
CID 161134976
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
2-methylbenzene-1,3-dicarboxylic acid;1-(2-methylphenyl)naphthalene
CID 174256313
methanolate;bis(naphthalene-1-carboxylic acid);titanium(2+)
CID 91869033
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
(2-methoxycarbonyl-6-propanoylphenyl) naphthalene-1-carboxylate
CID 19972770
1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid
CID 174884619
2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol
CID 161282973
2-(2-propanoylphenyl)benzoic acid
CID 15194783
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
1-naphthalen-1-ylbutane-1,2-dione
CID 139265593

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylpropan-1-one?
The IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylpropan-1-one (CID 174507972) is 2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylpropan-1-one.
What is the SMILES notation for 2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylpropan-1-one?
The canonical SMILES for 2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylpropan-1-one is CCC(=O)c1cccc2ccccc12.Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylpropan-1-one?
The InChIKey is OVJPISXYMJVZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O.C9H8O4/c1-2-13(14)12-9-5-7-10-6-3-4-8-11(10)12;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h3-9H,2H2,1H3;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylpropan-1-one?
2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylpropan-1-one has a molecular weight of 364.40 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylpropan-1-one is sourced from PubChem (CID 174507972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).