[4-(3-dodecoxy-4,5-dimethylbenzoyl)oxyphenyl] 6-[3-[5-[4-(3,4,5-tridodecoxybenzoyl)oxyphenoxy]carbonyl-2-pyridinyl]phenyl]pyridine-3-carboxylate

C94H128N2O12 — CID 157151713

IUPAC[4-(3-dodecoxy-4,5-dimethylbenzoyl)oxyphenyl] 6-[3-[5-[4-(3,4,5-tridodecoxybenzoyl)oxyphenoxy]carbonyl-2-pyridinyl]phenyl]pyridine-3-carboxylate
SMILESCCCCCCCCCCCCOc1cc(C(=O)Oc2ccc(OC(=O)c3ccc(-c4cccc(-c5ccc(C(=O)Oc6ccc(OC(=O)c7cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c7)cc6)cn5)c4)nc3)cc2)cc(C)c1C
InChIInChI=1S/C94H128N2O12/c1-7-11-15-19-23-27-31-35-39-43-62-101-87-68-79(66-73(5)74(87)6)93(99)107-83-56-52-81(53-57-83)105-91(97)77-50-60-85(95-71-77)75-48-47-49-76(67-75)86-61-51-78(72-96-86)92(98)106-82-54-58-84(59-55-82)108-94(100)80-69-88(102-63-44-40-36-32-28-24-20-16-12-8-2)90(104-65-46-42-38-34-30-26-22-18-14-10-4)89(70-80)103-64-45-41-37-33-29-25-21-17-13-9-3/h47-61,66-72H,7-46,62-65H2,1-6H3
InChIKeyJNGYLAFQBGWWJL-UHFFFAOYSA-N
MW1478.06 g/mol
LogP26.50
Rot. Bonds58

About [4-(3-dodecoxy-4,5-dimethylbenzoyl)oxyphenyl] 6-[3-[5-[4-(3,4,5-tridodecoxybenzoyl)oxyphenoxy]carbonyl-2-pyridinyl]phenyl]pyridine-3-carboxylate

[4-(3-dodecoxy-4,5-dimethylbenzoyl)oxyphenyl] 6-[3-[5-[4-(3,4,5-tridodecoxybenzoyl)oxyphenoxy]carbonyl-2-pyridinyl]phenyl]pyridine-3-carboxylate (PubChem CID 157151713) has the molecular formula C94H128N2O12 and a molecular weight of 1478.06 g/mol. Its IUPAC name is [4-(3-dodecoxy-4,5-dimethylbenzoyl)oxyphenyl] 6-[3-[5-[4-(3,4,5-tridodecoxybenzoyl)oxyphenoxy]carbonyl-2-pyridinyl]phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-(3-dodecoxy-4,5-dimethylbenzoyl)oxyphenyl] 6-[3-[5-[4-(3,4,5-tridodecoxybenzoyl)oxyphenoxy]carbonyl-2-pyridinyl]phenyl]pyridine-3-carboxylate
PubChem CID157151713
Molecular FormulaC94H128N2O12
Molecular Weight1478.06 g/mol
Exact Mass1476.95
IUPAC Name[4-(3-dodecoxy-4,5-dimethylbenzoyl)oxyphenyl] 6-[3-[5-[4-(3,4,5-tridodecoxybenzoyl)oxyphenoxy]carbonyl-2-pyridinyl]phenyl]pyridine-3-carboxylate
SMILESCCCCCCCCCCCCOc1cc(C(=O)Oc2ccc(OC(=O)c3ccc(-c4cccc(-c5ccc(C(=O)Oc6ccc(OC(=O)c7cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c7)cc6)cn5)c4)nc3)cc2)cc(C)c1C
InChIInChI=1S/C94H128N2O12/c1-7-11-15-19-23-27-31-35-39-43-62-101-87-68-79(66-73(5)74(87)6)93(99)107-83-56-52-81(53-57-83)105-91(97)77-50-60-85(95-71-77)75-48-47-49-76(67-75)86-61-51-78(72-96-86)92(98)106-82-54-58-84(59-55-82)108-94(100)80-69-88(102-63-44-40-36-32-28-24-20-16-12-8-2)90(104-65-46-42-38-34-30-26-22-18-14-10-4)89(70-80)103-64-45-41-37-33-29-25-21-17-13-9-3/h47-61,66-72H,7-46,62-65H2,1-6H3
InChIKeyJNGYLAFQBGWWJL-UHFFFAOYSA-N
XLogP26.50
TPSA167.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds58
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001478.06
LogP ≤ 526.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-dodecoxy-4,5-dimethylbenzoyl)oxyphenyl] 6-[3-[5-[4-(3,4,5-tridodecoxybenzoyl)oxyphenoxy]carbonyl-2-pyridinyl]phenyl]pyridine-3-carboxylate?
The IUPAC name of [4-(3-dodecoxy-4,5-dimethylbenzoyl)oxyphenyl] 6-[3-[5-[4-(3,4,5-tridodecoxybenzoyl)oxyphenoxy]carbonyl-2-pyridinyl]phenyl]pyridine-3-carboxylate (CID 157151713) is [4-(3-dodecoxy-4,5-dimethylbenzoyl)oxyphenyl] 6-[3-[5-[4-(3,4,5-tridodecoxybenzoyl)oxyphenoxy]carbonyl-2-pyridinyl]phenyl]pyridine-3-carboxylate.
What is the SMILES notation for [4-(3-dodecoxy-4,5-dimethylbenzoyl)oxyphenyl] 6-[3-[5-[4-(3,4,5-tridodecoxybenzoyl)oxyphenoxy]carbonyl-2-pyridinyl]phenyl]pyridine-3-carboxylate?
The canonical SMILES for [4-(3-dodecoxy-4,5-dimethylbenzoyl)oxyphenyl] 6-[3-[5-[4-(3,4,5-tridodecoxybenzoyl)oxyphenoxy]carbonyl-2-pyridinyl]phenyl]pyridine-3-carboxylate is CCCCCCCCCCCCOc1cc(C(=O)Oc2ccc(OC(=O)c3ccc(-c4cccc(-c5ccc(C(=O)Oc6ccc(OC(=O)c7cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c7)cc6)cn5)c4)nc3)cc2)cc(C)c1C.
What is the InChIKey of [4-(3-dodecoxy-4,5-dimethylbenzoyl)oxyphenyl] 6-[3-[5-[4-(3,4,5-tridodecoxybenzoyl)oxyphenoxy]carbonyl-2-pyridinyl]phenyl]pyridine-3-carboxylate?
The InChIKey is JNGYLAFQBGWWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H128N2O12/c1-7-11-15-19-23-27-31-35-39-43-62-101-87-68-79(66-73(5)74(87)6)93(99)107-83-56-52-81(53-57-83)105-91(97)77-50-60-85(95-71-77)75-48-47-49-76(67-75)86-61-51-78(72-96-86)92(98)106-82-54-58-84(59-55-82)108-94(100)80-69-88(102-63-44-40-36-32-28-24-20-16-12-8-2)90(104-65-46-42-38-34-30-26-22-18-14-10-4)89(70-80)103-64-45-41-37-33-29-25-21-17-13-9-3/h47-61,66-72H,7-46,62-65H2,1-6H3.
What are the key properties of [4-(3-dodecoxy-4,5-dimethylbenzoyl)oxyphenyl] 6-[3-[5-[4-(3,4,5-tridodecoxybenzoyl)oxyphenoxy]carbonyl-2-pyridinyl]phenyl]pyridine-3-carboxylate?
[4-(3-dodecoxy-4,5-dimethylbenzoyl)oxyphenyl] 6-[3-[5-[4-(3,4,5-tridodecoxybenzoyl)oxyphenoxy]carbonyl-2-pyridinyl]phenyl]pyridine-3-carboxylate has a molecular weight of 1478.06 g/mol, XLogP of 26.50, 58 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-dodecoxy-4,5-dimethylbenzoyl)oxyphenyl] 6-[3-[5-[4-(3,4,5-tridodecoxybenzoyl)oxyphenoxy]carbonyl-2-pyridinyl]phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 157151713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).