methyl 4-acetyloxy-1-(4-tert-butylphenyl)-6,7-dimethoxynaphthalene-2-carboxylate

C26H28O6 — CID 67615814

IUPACmethyl 4-acetyloxy-1-(4-tert-butylphenyl)-6,7-dimethoxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(OC(C)=O)c2cc(OC)c(OC)cc2c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H28O6/c1-15(27)32-21-14-20(25(28)31-7)24(16-8-10-17(11-9-16)26(2,3)4)19-13-23(30-6)22(29-5)12-18(19)21/h8-14H,1-7H3
InChIKeyICYRKZJFBGRZHT-UHFFFAOYSA-N
MW436.50 g/mol
LogP5.53
Rot. Bonds5

About methyl 4-acetyloxy-1-(4-tert-butylphenyl)-6,7-dimethoxynaphthalene-2-carboxylate

methyl 4-acetyloxy-1-(4-tert-butylphenyl)-6,7-dimethoxynaphthalene-2-carboxylate (PubChem CID 67615814) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is methyl 4-acetyloxy-1-(4-tert-butylphenyl)-6,7-dimethoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyloxy-1-(4-tert-butylphenyl)-6,7-dimethoxynaphthalene-2-carboxylate
PubChem CID67615814
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Namemethyl 4-acetyloxy-1-(4-tert-butylphenyl)-6,7-dimethoxynaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(OC(C)=O)c2cc(OC)c(OC)cc2c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H28O6/c1-15(27)32-21-14-20(25(28)31-7)24(16-8-10-17(11-9-16)26(2,3)4)19-13-23(30-6)22(29-5)12-18(19)21/h8-14H,1-7H3
InChIKeyICYRKZJFBGRZHT-UHFFFAOYSA-N
XLogP5.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-(4-tert-butylphenyl)-4-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate
CID 67615700
tert-butyl 4-acetyloxy-1-(3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalene-2-carboxylate
CID 3679336
methyl 4-acetyloxy-6-methyl-1-(4-methylphenyl)naphthalene-2-carboxylate
CID 18541965
methyl 2-amino-4-tert-butylbenzoate
CID 45089764
methyl 1-acetyloxy-4-(4-acetyloxy-2-hydroxy-6,7-dimethoxy-3-methoxycarbonylnaphthalen-1-yl)-3-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate
CID 101251724
methyl 3,5-diacetyloxy-4-methoxybenzoate
CID 139070883
methyl 2-acetyloxy-4-methoxybenzoate
CID 91721012
methyl 2-acetyloxy-5-methoxybenzoate
CID 131843602
methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800
methyl 3,4,5-triacetyloxybenzoate
CID 10924932
methyl 5-tert-butyl-2-(4-tert-butyl-2,3-dimethoxy-6-methoxycarbonylphenyl)-3,4-dimethoxybenzoate
CID 15908511

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyloxy-1-(4-tert-butylphenyl)-6,7-dimethoxynaphthalene-2-carboxylate?
The IUPAC name of methyl 4-acetyloxy-1-(4-tert-butylphenyl)-6,7-dimethoxynaphthalene-2-carboxylate (CID 67615814) is methyl 4-acetyloxy-1-(4-tert-butylphenyl)-6,7-dimethoxynaphthalene-2-carboxylate.
What is the SMILES notation for methyl 4-acetyloxy-1-(4-tert-butylphenyl)-6,7-dimethoxynaphthalene-2-carboxylate?
The canonical SMILES for methyl 4-acetyloxy-1-(4-tert-butylphenyl)-6,7-dimethoxynaphthalene-2-carboxylate is COC(=O)c1cc(OC(C)=O)c2cc(OC)c(OC)cc2c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 4-acetyloxy-1-(4-tert-butylphenyl)-6,7-dimethoxynaphthalene-2-carboxylate?
The InChIKey is ICYRKZJFBGRZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O6/c1-15(27)32-21-14-20(25(28)31-7)24(16-8-10-17(11-9-16)26(2,3)4)19-13-23(30-6)22(29-5)12-18(19)21/h8-14H,1-7H3.
What are the key properties of methyl 4-acetyloxy-1-(4-tert-butylphenyl)-6,7-dimethoxynaphthalene-2-carboxylate?
methyl 4-acetyloxy-1-(4-tert-butylphenyl)-6,7-dimethoxynaphthalene-2-carboxylate has a molecular weight of 436.50 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyloxy-1-(4-tert-butylphenyl)-6,7-dimethoxynaphthalene-2-carboxylate is sourced from PubChem (CID 67615814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).