anthracen-1-yl 4-hydroxybenzoate

C21H14O3 — CID 159973907

IUPACanthracen-1-yl 4-hydroxybenzoate
SMILESO=C(Oc1cccc2cc3ccccc3cc12)c1ccc(O)cc1
InChIInChI=1S/C21H14O3/c22-18-10-8-14(9-11-18)21(23)24-20-7-3-6-17-12-15-4-1-2-5-16(15)13-19(17)20/h1-13,22H
InChIKeyOEXFRRGSXBLUSJ-UHFFFAOYSA-N
MW314.34 g/mol
LogP4.92
Rot. Bonds2

About anthracen-1-yl 4-hydroxybenzoate

anthracen-1-yl 4-hydroxybenzoate (PubChem CID 159973907) has the molecular formula C21H14O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is anthracen-1-yl 4-hydroxybenzoate.

Molecular Properties

Compound Nameanthracen-1-yl 4-hydroxybenzoate
PubChem CID159973907
Molecular FormulaC21H14O3
Molecular Weight314.34 g/mol
Exact Mass314.09
IUPAC Nameanthracen-1-yl 4-hydroxybenzoate
SMILESO=C(Oc1cccc2cc3ccccc3cc12)c1ccc(O)cc1
InChIInChI=1S/C21H14O3/c22-18-10-8-14(9-11-18)21(23)24-20-7-3-6-17-12-15-4-1-2-5-16(15)13-19(17)20/h1-13,22H
InChIKeyOEXFRRGSXBLUSJ-UHFFFAOYSA-N
XLogP4.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

anthracen-1-yl naphthalene-2-carboxylate
CID 151830595
anthracen-1-yl 2-formylbenzoate
CID 141425213
(6-methylnaphthalen-1-yl) 6-methylnaphthalene-2-carboxylate
CID 21292340
naphthalen-1-yl 4-(2-methylpropoxy)benzoate
CID 23011607
1-anthracen-1-ylperoxyanthracene
CID 87977353
[4-[1-[2-[4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl] 6-hydroxynaphthalene-2-carboxylate
CID 118029962
(5-hydroxynaphthalen-1-yl) benzoate
CID 646429
[1-[2-(4-hydroxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate
CID 118029965
(6-hydroxy-1-methoxynaphthalen-2-yl) benzoate
CID 174692721
9H-fluoren-1-yl 4-hydroxybenzoate
CID 153455636
(4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate
CID 89390989
naphthalen-1-yl 4-[(Z)-2-bromoethenyl]benzoate
CID 44606290

Frequently Asked Questions

What is the IUPAC name of anthracen-1-yl 4-hydroxybenzoate?
The IUPAC name of anthracen-1-yl 4-hydroxybenzoate (CID 159973907) is anthracen-1-yl 4-hydroxybenzoate.
What is the SMILES notation for anthracen-1-yl 4-hydroxybenzoate?
The canonical SMILES for anthracen-1-yl 4-hydroxybenzoate is O=C(Oc1cccc2cc3ccccc3cc12)c1ccc(O)cc1.
What is the InChIKey of anthracen-1-yl 4-hydroxybenzoate?
The InChIKey is OEXFRRGSXBLUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O3/c22-18-10-8-14(9-11-18)21(23)24-20-7-3-6-17-12-15-4-1-2-5-16(15)13-19(17)20/h1-13,22H.
What are the key properties of anthracen-1-yl 4-hydroxybenzoate?
anthracen-1-yl 4-hydroxybenzoate has a molecular weight of 314.34 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-1-yl 4-hydroxybenzoate is sourced from PubChem (CID 159973907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).