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

C21H18O5 — CID 174709579

IUPAC4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
SMILESCC(=O)c1cccc2ccccc12.Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C12H10O.C9H8O4/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-8H,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyDCLJFRHEQPDPAU-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.43
Rot. Bonds3

About 4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone

4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone (PubChem CID 174709579) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone.

Molecular Properties

Compound Name4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
PubChem CID174709579
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
SMILESCC(=O)c1cccc2ccccc12.Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C12H10O.C9H8O4/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-8H,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyDCLJFRHEQPDPAU-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

4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
CID 162069170
4-methylbenzene-1,3-dicarboxylic acid;naphthalene-1-carbaldehyde
CID 161450660
2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
CID 174493325
4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone
CID 174537514
benzene-1,3,5-tricarboxylic acid;naphthalene-1-carboxylic acid
CID 70544806
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
benzene-1,3-dicarboxylic acid;ethane-1,2-diol;naphthalene-1-carboxylic acid
CID 175531954
4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde
CID 174429054
bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid
CID 174719896
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
methanolate;bis(naphthalene-1-carboxylic acid);titanium(2+)
CID 91869033
(2,5-dimethylphenyl)-naphthalen-1-ylmethanone
CID 43337274

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone?
The IUPAC name of 4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone (CID 174709579) is 4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone.
What is the SMILES notation for 4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone?
The canonical SMILES for 4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone is CC(=O)c1cccc2ccccc12.Cc1ccc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone?
The InChIKey is DCLJFRHEQPDPAU-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;1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-8H,1H3;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone?
4-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 4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone is sourced from PubChem (CID 174709579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).