2-O-[4-[1-[4-[4-(4-acetylphenyl)benzoyl]oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 6-O-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] naphthalene-2,6-dicarboxylate

C70H68O8 — CID 134554344

IUPAC2-O-[4-[1-[4-[4-(4-acetylphenyl)benzoyl]oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 6-O-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] naphthalene-2,6-dicarboxylate
SMILESCOc1ccc(C2(c3ccc(OC(=O)c4ccc5cc(C(=O)Oc6ccc(C7(c8ccc(OC(=O)c9ccc(-c%10ccc(C(C)=O)cc%10)cc9)cc8)CC(C)CC(C)(C)C7)cc6)ccc5c4)cc3)CC(C)CC(C)(C)C2)cc1
InChIInChI=1S/C70H68O8/c1-45-39-67(4,5)43-69(41-45,56-21-29-60(75-8)30-22-56)57-25-33-62(34-26-57)77-65(73)54-19-17-53-38-55(20-18-52(53)37-54)66(74)78-63-35-27-59(28-36-63)70(42-46(2)40-68(6,7)44-70)58-23-31-61(32-24-58)76-64(72)51-15-13-50(14-16-51)49-11-9-48(10-12-49)47(3)71/h9-38,45-46H,39-44H2,1-8H3
InChIKeyLYKFRSBLIZKVQG-UHFFFAOYSA-N
MW1037.31 g/mol
LogP16.64
Rot. Bonds13

About 2-O-[4-[1-[4-[4-(4-acetylphenyl)benzoyl]oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 6-O-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] naphthalene-2,6-dicarboxylate

2-O-[4-[1-[4-[4-(4-acetylphenyl)benzoyl]oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 6-O-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] naphthalene-2,6-dicarboxylate (PubChem CID 134554344) has the molecular formula C70H68O8 and a molecular weight of 1037.31 g/mol. Its IUPAC name is 2-O-[4-[1-[4-[4-(4-acetylphenyl)benzoyl]oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 6-O-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] naphthalene-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-[4-[1-[4-[4-(4-acetylphenyl)benzoyl]oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 6-O-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] naphthalene-2,6-dicarboxylate
PubChem CID134554344
Molecular FormulaC70H68O8
Molecular Weight1037.31 g/mol
Exact Mass1036.49
IUPAC Name2-O-[4-[1-[4-[4-(4-acetylphenyl)benzoyl]oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 6-O-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] naphthalene-2,6-dicarboxylate
SMILESCOc1ccc(C2(c3ccc(OC(=O)c4ccc5cc(C(=O)Oc6ccc(C7(c8ccc(OC(=O)c9ccc(-c%10ccc(C(C)=O)cc%10)cc9)cc8)CC(C)CC(C)(C)C7)cc6)ccc5c4)cc3)CC(C)CC(C)(C)C2)cc1
InChIInChI=1S/C70H68O8/c1-45-39-67(4,5)43-69(41-45,56-21-29-60(75-8)30-22-56)57-25-33-62(34-26-57)77-65(73)54-19-17-53-38-55(20-18-52(53)37-54)66(74)78-63-35-27-59(28-36-63)70(42-46(2)40-68(6,7)44-70)58-23-31-61(32-24-58)76-64(72)51-15-13-50(14-16-51)49-11-9-48(10-12-49)47(3)71/h9-38,45-46H,39-44H2,1-8H3
InChIKeyLYKFRSBLIZKVQG-UHFFFAOYSA-N
XLogP16.64
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.31
LogP ≤ 516.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-O-[4-[1-[4-[4-(4-acetylphenyl)benzoyl]oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 6-O-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] naphthalene-2,6-dicarboxylate with MolForge

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Related Compounds

[4-[1-[4-(4-amino-3-methylbenzoyl)oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 3-amino-4-methylbenzoate
CID 139323289
benzene;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate;[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;bis(propan-2-one)
CID 159006703
(6-acetylnaphthalen-2-yl) 4-methoxybenzoate
CID 59109365
4-[1-(4-carbonochloridoylphenyl)-3,3,5-trimethylcyclohexyl]benzoyl chloride
CID 14833076
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764
[3-[4-(3-methoxyphenoxy)benzoyl]phenyl]-(4-methylphenyl)methanone;(4-methoxyphenyl)-[4-[4-[3-(4-methylbenzoyl)benzoyl]phenoxy]phenyl]methanone;[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] 4-methoxybenzenesulfinate
CID 159062643
[4-[1-(4-methoxyphenyl)cyclododecyl]phenyl] 3-acetylbenzoate
CID 153428107
(7-methoxynaphthalen-2-yl) 4-acetylbenzoate
CID 58800516
(4-hydroxyphenyl) 4-(4-methoxyphenyl)benzoate
CID 154936541
1-[4-(6-methoxynaphthalen-2-yl)phenyl]ethanone;1-(4-methoxyphenyl)ethanone
CID 91415101
[4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate
CID 54412495
[4-[1-(4-methoxyphenyl)-3,3,4,5-tetramethylcyclohexyl]phenyl] acetate
CID 22899840

Frequently Asked Questions

What is the IUPAC name of 2-O-[4-[1-[4-[4-(4-acetylphenyl)benzoyl]oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 6-O-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] naphthalene-2,6-dicarboxylate?
The IUPAC name of 2-O-[4-[1-[4-[4-(4-acetylphenyl)benzoyl]oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 6-O-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] naphthalene-2,6-dicarboxylate (CID 134554344) is 2-O-[4-[1-[4-[4-(4-acetylphenyl)benzoyl]oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 6-O-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] naphthalene-2,6-dicarboxylate.
What is the SMILES notation for 2-O-[4-[1-[4-[4-(4-acetylphenyl)benzoyl]oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 6-O-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] naphthalene-2,6-dicarboxylate?
The canonical SMILES for 2-O-[4-[1-[4-[4-(4-acetylphenyl)benzoyl]oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 6-O-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] naphthalene-2,6-dicarboxylate is COc1ccc(C2(c3ccc(OC(=O)c4ccc5cc(C(=O)Oc6ccc(C7(c8ccc(OC(=O)c9ccc(-c%10ccc(C(C)=O)cc%10)cc9)cc8)CC(C)CC(C)(C)C7)cc6)ccc5c4)cc3)CC(C)CC(C)(C)C2)cc1.
What is the InChIKey of 2-O-[4-[1-[4-[4-(4-acetylphenyl)benzoyl]oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 6-O-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] naphthalene-2,6-dicarboxylate?
The InChIKey is LYKFRSBLIZKVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H68O8/c1-45-39-67(4,5)43-69(41-45,56-21-29-60(75-8)30-22-56)57-25-33-62(34-26-57)77-65(73)54-19-17-53-38-55(20-18-52(53)37-54)66(74)78-63-35-27-59(28-36-63)70(42-46(2)40-68(6,7)44-70)58-23-31-61(32-24-58)76-64(72)51-15-13-50(14-16-51)49-11-9-48(10-12-49)47(3)71/h9-38,45-46H,39-44H2,1-8H3.
What are the key properties of 2-O-[4-[1-[4-[4-(4-acetylphenyl)benzoyl]oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 6-O-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] naphthalene-2,6-dicarboxylate?
2-O-[4-[1-[4-[4-(4-acetylphenyl)benzoyl]oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 6-O-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] naphthalene-2,6-dicarboxylate has a molecular weight of 1037.31 g/mol, XLogP of 16.64, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[4-[1-[4-[4-(4-acetylphenyl)benzoyl]oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 6-O-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] naphthalene-2,6-dicarboxylate is sourced from PubChem (CID 134554344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).