methyl 4-acetyloxy-6-methyl-1-(4-methylphenyl)naphthalene-2-carboxylate

C22H20O4 — CID 18541965

IUPACmethyl 4-acetyloxy-6-methyl-1-(4-methylphenyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc(OC(C)=O)c2cc(C)ccc2c1-c1ccc(C)cc1
InChIInChI=1S/C22H20O4/c1-13-5-8-16(9-6-13)21-17-10-7-14(2)11-18(17)20(26-15(3)23)12-19(21)22(24)25-4/h5-12H,1-4H3
InChIKeyKAJIASNJOHBQBL-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.84
Rot. Bonds3

About methyl 4-acetyloxy-6-methyl-1-(4-methylphenyl)naphthalene-2-carboxylate

methyl 4-acetyloxy-6-methyl-1-(4-methylphenyl)naphthalene-2-carboxylate (PubChem CID 18541965) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl 4-acetyloxy-6-methyl-1-(4-methylphenyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyloxy-6-methyl-1-(4-methylphenyl)naphthalene-2-carboxylate
PubChem CID18541965
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Namemethyl 4-acetyloxy-6-methyl-1-(4-methylphenyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc(OC(C)=O)c2cc(C)ccc2c1-c1ccc(C)cc1
InChIInChI=1S/C22H20O4/c1-13-5-8-16(9-6-13)21-17-10-7-14(2)11-18(17)20(26-15(3)23)12-19(21)22(24)25-4/h5-12H,1-4H3
InChIKeyKAJIASNJOHBQBL-UHFFFAOYSA-N
XLogP4.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-acetyloxy-1-(3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalene-2-carboxylate
CID 18369996
methyl 4-acetyloxy-1-(4-tert-butylphenyl)-6,7-dimethoxynaphthalene-2-carboxylate
CID 67615814
tert-butyl 4-acetyloxy-1-(3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalene-2-carboxylate
CID 3679336
[2-methyl-5-(4-methylphenyl)benzo[a]anthracen-6-yl] acetate
CID 56837501
methyl 5-methyl-2-(4-methylphenyl)benzoate
CID 22125905
methyl 1-(4-methylphenyl)naphthalene-2-carboxylate
CID 139635247
(8-methylbenzo[f]quinolin-6-yl) acetate
CID 171766293
methyl 2-amino-4-(2-methoxy-5-methylphenyl)benzoate
CID 82572853
methyl 3,4,5-triacetyloxybenzoate
CID 10924932
ethane;methyl 2-methoxy-5-(4-methylphenyl)benzoate
CID 143170462
methyl 3,5-diacetyloxy-4-methoxybenzoate
CID 139070883
methyl 1-phenyl-4-phenylmethoxynaphthalene-2-carboxylate
CID 147669047

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyloxy-6-methyl-1-(4-methylphenyl)naphthalene-2-carboxylate?
The IUPAC name of methyl 4-acetyloxy-6-methyl-1-(4-methylphenyl)naphthalene-2-carboxylate (CID 18541965) is methyl 4-acetyloxy-6-methyl-1-(4-methylphenyl)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 4-acetyloxy-6-methyl-1-(4-methylphenyl)naphthalene-2-carboxylate?
The canonical SMILES for methyl 4-acetyloxy-6-methyl-1-(4-methylphenyl)naphthalene-2-carboxylate is COC(=O)c1cc(OC(C)=O)c2cc(C)ccc2c1-c1ccc(C)cc1.
What is the InChIKey of methyl 4-acetyloxy-6-methyl-1-(4-methylphenyl)naphthalene-2-carboxylate?
The InChIKey is KAJIASNJOHBQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4/c1-13-5-8-16(9-6-13)21-17-10-7-14(2)11-18(17)20(26-15(3)23)12-19(21)22(24)25-4/h5-12H,1-4H3.
What are the key properties of methyl 4-acetyloxy-6-methyl-1-(4-methylphenyl)naphthalene-2-carboxylate?
methyl 4-acetyloxy-6-methyl-1-(4-methylphenyl)naphthalene-2-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyloxy-6-methyl-1-(4-methylphenyl)naphthalene-2-carboxylate is sourced from PubChem (CID 18541965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).