anthracene;4-methylbenzoic acid

C22H18O2 — CID 175030135

IUPACanthracene;4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C14H10.C8H8O2/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-6-2-4-7(5-3-6)8(9)10/h1-10H;2-5H,1H3,(H,9,10)
InChIKeyIGMSDAVKTKKUAF-UHFFFAOYSA-N
MW314.38 g/mol
LogP5.69
Rot. Bonds1

About anthracene;4-methylbenzoic acid

anthracene;4-methylbenzoic acid (PubChem CID 175030135) has the molecular formula C22H18O2 and a molecular weight of 314.38 g/mol. Its IUPAC name is anthracene;4-methylbenzoic acid.

Molecular Properties

Compound Nameanthracene;4-methylbenzoic acid
PubChem CID175030135
Molecular FormulaC22H18O2
Molecular Weight314.38 g/mol
Exact Mass314.13
IUPAC Nameanthracene;4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C14H10.C8H8O2/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-6-2-4-7(5-3-6)8(9)10/h1-10H;2-5H,1H3,(H,9,10)
InChIKeyIGMSDAVKTKKUAF-UHFFFAOYSA-N
XLogP5.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.38
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

benzoic acid;4-methylbenzoic acid
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sodium 4-methylbenzoic acid
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CID 88811859
cobalt;methane;4-methylbenzoic acid;terephthalic acid;1,4-xylene
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4-methoxybenzoic acid;1-methoxy-4-methylbenzene
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hexacene-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of anthracene;4-methylbenzoic acid?
The IUPAC name of anthracene;4-methylbenzoic acid (CID 175030135) is anthracene;4-methylbenzoic acid.
What is the SMILES notation for anthracene;4-methylbenzoic acid?
The canonical SMILES for anthracene;4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1.c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of anthracene;4-methylbenzoic acid?
The InChIKey is IGMSDAVKTKKUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10.C8H8O2/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-6-2-4-7(5-3-6)8(9)10/h1-10H;2-5H,1H3,(H,9,10).
What are the key properties of anthracene;4-methylbenzoic acid?
anthracene;4-methylbenzoic acid has a molecular weight of 314.38 g/mol, XLogP of 5.69, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;4-methylbenzoic acid is sourced from PubChem (CID 175030135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).