[4-[4-[6-[4-[4-(4-nonoxybenzoyl)oxybenzoyl]oxyphenyl]-2-pyridinyl]phenoxy]carbonylphenyl] 4-nonoxybenzoate

C63H65NO10 — CID 100960851

IUPAC[4-[4-[6-[4-[4-(4-nonoxybenzoyl)oxybenzoyl]oxyphenyl]-2-pyridinyl]phenoxy]carbonylphenyl] 4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4cccc(-c5ccc(OC(=O)c6ccc(OC(=O)c7ccc(OCCCCCCCCC)cc7)cc6)cc5)n4)cc3)cc2)cc1
InChIInChI=1S/C63H65NO10/c1-3-5-7-9-11-13-15-44-69-52-32-24-48(25-33-52)60(65)73-56-40-28-50(29-41-56)62(67)71-54-36-20-46(21-37-54)58-18-17-19-59(64-58)47-22-38-55(39-23-47)72-63(68)51-30-42-57(43-31-51)74-61(66)49-26-34-53(35-27-49)70-45-16-14-12-10-8-6-4-2/h17-43H,3-16,44-45H2,1-2H3
InChIKeyRYJYWOMGQOZDFA-UHFFFAOYSA-N
MW996.21 g/mol
LogP15.55
Rot. Bonds28

About [4-[4-[6-[4-[4-(4-nonoxybenzoyl)oxybenzoyl]oxyphenyl]-2-pyridinyl]phenoxy]carbonylphenyl] 4-nonoxybenzoate

[4-[4-[6-[4-[4-(4-nonoxybenzoyl)oxybenzoyl]oxyphenyl]-2-pyridinyl]phenoxy]carbonylphenyl] 4-nonoxybenzoate (PubChem CID 100960851) has the molecular formula C63H65NO10 and a molecular weight of 996.21 g/mol. Its IUPAC name is [4-[4-[6-[4-[4-(4-nonoxybenzoyl)oxybenzoyl]oxyphenyl]-2-pyridinyl]phenoxy]carbonylphenyl] 4-nonoxybenzoate.

Molecular Properties

Compound Name[4-[4-[6-[4-[4-(4-nonoxybenzoyl)oxybenzoyl]oxyphenyl]-2-pyridinyl]phenoxy]carbonylphenyl] 4-nonoxybenzoate
PubChem CID100960851
Molecular FormulaC63H65NO10
Molecular Weight996.21 g/mol
Exact Mass995.46
IUPAC Name[4-[4-[6-[4-[4-(4-nonoxybenzoyl)oxybenzoyl]oxyphenyl]-2-pyridinyl]phenoxy]carbonylphenyl] 4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4cccc(-c5ccc(OC(=O)c6ccc(OC(=O)c7ccc(OCCCCCCCCC)cc7)cc6)cc5)n4)cc3)cc2)cc1
InChIInChI=1S/C63H65NO10/c1-3-5-7-9-11-13-15-44-69-52-32-24-48(25-33-52)60(65)73-56-40-28-50(29-41-56)62(67)71-54-36-20-46(21-37-54)58-18-17-19-59(64-58)47-22-38-55(39-23-47)72-63(68)51-30-42-57(43-31-51)74-61(66)49-26-34-53(35-27-49)70-45-16-14-12-10-8-6-4-2/h17-43H,3-16,44-45H2,1-2H3
InChIKeyRYJYWOMGQOZDFA-UHFFFAOYSA-N
XLogP15.55
TPSA136.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.21
LogP ≤ 515.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[4-[6-[4-[4-(4-nonoxybenzoyl)oxybenzoyl]oxyphenyl]-2-pyridinyl]phenoxy]carbonylphenyl] 4-nonoxybenzoate with MolForge

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Related Compounds

[4-[6-[6-[5-[4-(4-tetradecoxybenzoyl)oxyphenyl]-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]phenyl] 4-tetradecoxybenzoate
CID 101445710
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628

Frequently Asked Questions

What is the IUPAC name of [4-[4-[6-[4-[4-(4-nonoxybenzoyl)oxybenzoyl]oxyphenyl]-2-pyridinyl]phenoxy]carbonylphenyl] 4-nonoxybenzoate?
The IUPAC name of [4-[4-[6-[4-[4-(4-nonoxybenzoyl)oxybenzoyl]oxyphenyl]-2-pyridinyl]phenoxy]carbonylphenyl] 4-nonoxybenzoate (CID 100960851) is [4-[4-[6-[4-[4-(4-nonoxybenzoyl)oxybenzoyl]oxyphenyl]-2-pyridinyl]phenoxy]carbonylphenyl] 4-nonoxybenzoate.
What is the SMILES notation for [4-[4-[6-[4-[4-(4-nonoxybenzoyl)oxybenzoyl]oxyphenyl]-2-pyridinyl]phenoxy]carbonylphenyl] 4-nonoxybenzoate?
The canonical SMILES for [4-[4-[6-[4-[4-(4-nonoxybenzoyl)oxybenzoyl]oxyphenyl]-2-pyridinyl]phenoxy]carbonylphenyl] 4-nonoxybenzoate is CCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4cccc(-c5ccc(OC(=O)c6ccc(OC(=O)c7ccc(OCCCCCCCCC)cc7)cc6)cc5)n4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[6-[4-[4-(4-nonoxybenzoyl)oxybenzoyl]oxyphenyl]-2-pyridinyl]phenoxy]carbonylphenyl] 4-nonoxybenzoate?
The InChIKey is RYJYWOMGQOZDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H65NO10/c1-3-5-7-9-11-13-15-44-69-52-32-24-48(25-33-52)60(65)73-56-40-28-50(29-41-56)62(67)71-54-36-20-46(21-37-54)58-18-17-19-59(64-58)47-22-38-55(39-23-47)72-63(68)51-30-42-57(43-31-51)74-61(66)49-26-34-53(35-27-49)70-45-16-14-12-10-8-6-4-2/h17-43H,3-16,44-45H2,1-2H3.
What are the key properties of [4-[4-[6-[4-[4-(4-nonoxybenzoyl)oxybenzoyl]oxyphenyl]-2-pyridinyl]phenoxy]carbonylphenyl] 4-nonoxybenzoate?
[4-[4-[6-[4-[4-(4-nonoxybenzoyl)oxybenzoyl]oxyphenyl]-2-pyridinyl]phenoxy]carbonylphenyl] 4-nonoxybenzoate has a molecular weight of 996.21 g/mol, XLogP of 15.55, 28 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[6-[4-[4-(4-nonoxybenzoyl)oxybenzoyl]oxyphenyl]-2-pyridinyl]phenoxy]carbonylphenyl] 4-nonoxybenzoate is sourced from PubChem (CID 100960851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).