2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone

C21H18O5 — CID 174493325

IUPAC2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
SMILESCC(=O)c1cccc2ccccc12.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C12H10O.C9H8O4/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-8H,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyKVGPVOOHJSROCD-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.43
Rot. Bonds3

About 2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone

2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone (PubChem CID 174493325) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone.

Molecular Properties

Compound Name2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
PubChem CID174493325
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
SMILESCC(=O)c1cccc2ccccc12.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C12H10O.C9H8O4/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-8H,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyKVGPVOOHJSROCD-UHFFFAOYSA-N
XLogP4.43
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylpropan-1-one
CID 174507972
4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
CID 174709579
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
naphthalene-1-carboxylic acid;propanoic acid
CID 161134976
benzene-1,3,5-tricarboxylic acid;naphthalene-1-carboxylic acid
CID 70544806
2-chlorobenzoic acid;naphthalene-1-carboxylic acid
CID 67612368
2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid)
CID 174662181
1-(6-methylnaphthalen-1-yl)ethanone
CID 15563484
(E)-4-hydroxy-3-naphthalen-1-ylpent-3-en-2-one
CID 15967864

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone?
The IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone (CID 174493325) is 2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone.
What is the SMILES notation for 2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone?
The canonical SMILES for 2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone is CC(=O)c1cccc2ccccc12.Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone?
The InChIKey is KVGPVOOHJSROCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O.C9H8O4/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-8H,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-ylethanone?
2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone has a molecular weight of 350.37 g/mol, XLogP of 4.43, 3 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-ylethanone is sourced from PubChem (CID 174493325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).