(4-hydroxy-3-methylphenyl) 6-acetyloxynaphthalene-2-carboxylate

C20H16O5 — CID 143504354

IUPAC(4-hydroxy-3-methylphenyl) 6-acetyloxynaphthalene-2-carboxylate
SMILESCC(=O)Oc1ccc2cc(C(=O)Oc3ccc(O)c(C)c3)ccc2c1
InChIInChI=1S/C20H16O5/c1-12-9-17(7-8-19(12)22)25-20(23)16-4-3-15-11-18(24-13(2)21)6-5-14(15)10-16/h3-11,22H,1-2H3
InChIKeyNLCFFZXKVALTDY-UHFFFAOYSA-N
MW336.34 g/mol
LogP4.00
Rot. Bonds3

About (4-hydroxy-3-methylphenyl) 6-acetyloxynaphthalene-2-carboxylate

(4-hydroxy-3-methylphenyl) 6-acetyloxynaphthalene-2-carboxylate (PubChem CID 143504354) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is (4-hydroxy-3-methylphenyl) 6-acetyloxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name(4-hydroxy-3-methylphenyl) 6-acetyloxynaphthalene-2-carboxylate
PubChem CID143504354
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name(4-hydroxy-3-methylphenyl) 6-acetyloxynaphthalene-2-carboxylate
SMILESCC(=O)Oc1ccc2cc(C(=O)Oc3ccc(O)c(C)c3)ccc2c1
InChIInChI=1S/C20H16O5/c1-12-9-17(7-8-19(12)22)25-20(23)16-4-3-15-11-18(24-13(2)21)6-5-14(15)10-16/h3-11,22H,1-2H3
InChIKeyNLCFFZXKVALTDY-UHFFFAOYSA-N
XLogP4.00
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxy-3-methylphenyl) 4-(4-hydroxyphenyl)benzoate
CID 66793522
(6-acetylnaphthalen-2-yl) 4-methoxybenzoate
CID 59109365
[6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate
CID 25157655
[4-(4-acetyloxy-2-methylphenoxy)carbonylphenyl] 4-methylbenzoate
CID 58960600
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
[4-(6-hydroxynaphthalene-2-carbonyl)oxyphenyl] 6-methylnaphthalene-2-carboxylate
CID 89329145
methyl 6-acetyloxy-4-methylnaphthalene-2-carboxylate
CID 155685944
(6-hydroxyanthracen-2-yl) acetate
CID 58800514
(6-hydroxynaphthalen-2-yl) 4-hydroxybenzoate
CID 70557557
6-acetyloxy-2-hydroxynaphthalene-1-carboxylic acid
CID 70465846
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methylphenyl) 6-acetyloxynaphthalene-2-carboxylate?
The IUPAC name of (4-hydroxy-3-methylphenyl) 6-acetyloxynaphthalene-2-carboxylate (CID 143504354) is (4-hydroxy-3-methylphenyl) 6-acetyloxynaphthalene-2-carboxylate.
What is the SMILES notation for (4-hydroxy-3-methylphenyl) 6-acetyloxynaphthalene-2-carboxylate?
The canonical SMILES for (4-hydroxy-3-methylphenyl) 6-acetyloxynaphthalene-2-carboxylate is CC(=O)Oc1ccc2cc(C(=O)Oc3ccc(O)c(C)c3)ccc2c1.
What is the InChIKey of (4-hydroxy-3-methylphenyl) 6-acetyloxynaphthalene-2-carboxylate?
The InChIKey is NLCFFZXKVALTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O5/c1-12-9-17(7-8-19(12)22)25-20(23)16-4-3-15-11-18(24-13(2)21)6-5-14(15)10-16/h3-11,22H,1-2H3.
What are the key properties of (4-hydroxy-3-methylphenyl) 6-acetyloxynaphthalene-2-carboxylate?
(4-hydroxy-3-methylphenyl) 6-acetyloxynaphthalene-2-carboxylate has a molecular weight of 336.34 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-methylphenyl) 6-acetyloxynaphthalene-2-carboxylate is sourced from PubChem (CID 143504354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).