(4-dodecoxy-3,5-dimethylphenyl) 6-[5-[5-(3,4-didodecoxy-5-methylphenoxy)carbonyl-2-pyridinyl]-2,4-difluorophenyl]pyridine-3-carboxylate

C69H96F2N2O7 — CID 157326877

IUPAC(4-dodecoxy-3,5-dimethylphenyl) 6-[5-[5-(3,4-didodecoxy-5-methylphenoxy)carbonyl-2-pyridinyl]-2,4-difluorophenyl]pyridine-3-carboxylate
SMILESCCCCCCCCCCCCOc1cc(OC(=O)c2ccc(-c3cc(-c4ccc(C(=O)Oc5cc(C)c(OCCCCCCCCCCCC)c(C)c5)cn4)c(F)cc3F)nc2)cc(C)c1OCCCCCCCCCCCC
InChIInChI=1S/C69H96F2N2O7/c1-7-10-13-16-19-22-25-28-31-34-41-76-65-47-58(46-54(6)67(65)78-43-36-33-30-27-24-21-18-15-12-9-3)80-69(75)56-38-40-64(73-51-56)60-48-59(61(70)49-62(60)71)63-39-37-55(50-72-63)68(74)79-57-44-52(4)66(53(5)45-57)77-42-35-32-29-26-23-20-17-14-11-8-2/h37-40,44-51H,7-36,41-43H2,1-6H3
InChIKeyLCDVKUAPFVPCON-UHFFFAOYSA-N
MW1103.53 g/mol
LogP20.35
Rot. Bonds42

About (4-dodecoxy-3,5-dimethylphenyl) 6-[5-[5-(3,4-didodecoxy-5-methylphenoxy)carbonyl-2-pyridinyl]-2,4-difluorophenyl]pyridine-3-carboxylate

(4-dodecoxy-3,5-dimethylphenyl) 6-[5-[5-(3,4-didodecoxy-5-methylphenoxy)carbonyl-2-pyridinyl]-2,4-difluorophenyl]pyridine-3-carboxylate (PubChem CID 157326877) has the molecular formula C69H96F2N2O7 and a molecular weight of 1103.53 g/mol. Its IUPAC name is (4-dodecoxy-3,5-dimethylphenyl) 6-[5-[5-(3,4-didodecoxy-5-methylphenoxy)carbonyl-2-pyridinyl]-2,4-difluorophenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name(4-dodecoxy-3,5-dimethylphenyl) 6-[5-[5-(3,4-didodecoxy-5-methylphenoxy)carbonyl-2-pyridinyl]-2,4-difluorophenyl]pyridine-3-carboxylate
PubChem CID157326877
Molecular FormulaC69H96F2N2O7
Molecular Weight1103.53 g/mol
Exact Mass1102.72
IUPAC Name(4-dodecoxy-3,5-dimethylphenyl) 6-[5-[5-(3,4-didodecoxy-5-methylphenoxy)carbonyl-2-pyridinyl]-2,4-difluorophenyl]pyridine-3-carboxylate
SMILESCCCCCCCCCCCCOc1cc(OC(=O)c2ccc(-c3cc(-c4ccc(C(=O)Oc5cc(C)c(OCCCCCCCCCCCC)c(C)c5)cn4)c(F)cc3F)nc2)cc(C)c1OCCCCCCCCCCCC
InChIInChI=1S/C69H96F2N2O7/c1-7-10-13-16-19-22-25-28-31-34-41-76-65-47-58(46-54(6)67(65)78-43-36-33-30-27-24-21-18-15-12-9-3)80-69(75)56-38-40-64(73-51-56)60-48-59(61(70)49-62(60)71)63-39-37-55(50-72-63)68(74)79-57-44-52(4)66(53(5)45-57)77-42-35-32-29-26-23-20-17-14-11-8-2/h37-40,44-51H,7-36,41-43H2,1-6H3
InChIKeyLCDVKUAPFVPCON-UHFFFAOYSA-N
XLogP20.35
TPSA106.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.53
LogP ≤ 520.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

chloroplatinum(1+);[4-(4-dodecoxy-3,5-dimethylbenzoyl)oxyphenyl] 6-[5-[5-[4-(3,4-didodecoxy-5-methylbenzoyl)oxyphenoxy]carbonyl-2-pyridinyl]-2,4-difluorobenzene-6-id-1-yl]pyridine-3-carboxylate
CID 153144640
2-[2,4-difluoro-5-[5-[2-(3,4,5-tridodecoxyphenyl)ethyl]-2-pyridinyl]phenyl]-5-[2-(3,4,5-tridodecoxyphenyl)ethyl]pyridine
CID 59621413
[4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101268924
4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid
CID 102424803
(4-methylphenyl) 6-decoxypyridine-3-carboxylate
CID 20667991
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386436
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate
CID 54114159
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228

Frequently Asked Questions

What is the IUPAC name of (4-dodecoxy-3,5-dimethylphenyl) 6-[5-[5-(3,4-didodecoxy-5-methylphenoxy)carbonyl-2-pyridinyl]-2,4-difluorophenyl]pyridine-3-carboxylate?
The IUPAC name of (4-dodecoxy-3,5-dimethylphenyl) 6-[5-[5-(3,4-didodecoxy-5-methylphenoxy)carbonyl-2-pyridinyl]-2,4-difluorophenyl]pyridine-3-carboxylate (CID 157326877) is (4-dodecoxy-3,5-dimethylphenyl) 6-[5-[5-(3,4-didodecoxy-5-methylphenoxy)carbonyl-2-pyridinyl]-2,4-difluorophenyl]pyridine-3-carboxylate.
What is the SMILES notation for (4-dodecoxy-3,5-dimethylphenyl) 6-[5-[5-(3,4-didodecoxy-5-methylphenoxy)carbonyl-2-pyridinyl]-2,4-difluorophenyl]pyridine-3-carboxylate?
The canonical SMILES for (4-dodecoxy-3,5-dimethylphenyl) 6-[5-[5-(3,4-didodecoxy-5-methylphenoxy)carbonyl-2-pyridinyl]-2,4-difluorophenyl]pyridine-3-carboxylate is CCCCCCCCCCCCOc1cc(OC(=O)c2ccc(-c3cc(-c4ccc(C(=O)Oc5cc(C)c(OCCCCCCCCCCCC)c(C)c5)cn4)c(F)cc3F)nc2)cc(C)c1OCCCCCCCCCCCC.
What is the InChIKey of (4-dodecoxy-3,5-dimethylphenyl) 6-[5-[5-(3,4-didodecoxy-5-methylphenoxy)carbonyl-2-pyridinyl]-2,4-difluorophenyl]pyridine-3-carboxylate?
The InChIKey is LCDVKUAPFVPCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H96F2N2O7/c1-7-10-13-16-19-22-25-28-31-34-41-76-65-47-58(46-54(6)67(65)78-43-36-33-30-27-24-21-18-15-12-9-3)80-69(75)56-38-40-64(73-51-56)60-48-59(61(70)49-62(60)71)63-39-37-55(50-72-63)68(74)79-57-44-52(4)66(53(5)45-57)77-42-35-32-29-26-23-20-17-14-11-8-2/h37-40,44-51H,7-36,41-43H2,1-6H3.
What are the key properties of (4-dodecoxy-3,5-dimethylphenyl) 6-[5-[5-(3,4-didodecoxy-5-methylphenoxy)carbonyl-2-pyridinyl]-2,4-difluorophenyl]pyridine-3-carboxylate?
(4-dodecoxy-3,5-dimethylphenyl) 6-[5-[5-(3,4-didodecoxy-5-methylphenoxy)carbonyl-2-pyridinyl]-2,4-difluorophenyl]pyridine-3-carboxylate has a molecular weight of 1103.53 g/mol, XLogP of 20.35, 42 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecoxy-3,5-dimethylphenyl) 6-[5-[5-(3,4-didodecoxy-5-methylphenoxy)carbonyl-2-pyridinyl]-2,4-difluorophenyl]pyridine-3-carboxylate is sourced from PubChem (CID 157326877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).