[4-[4-[[(2R)-octan-2-yl]-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]carbamoyl]phenoxy]carbonylphenyl] 4-octoxybenzoate

C66H75NO12 — CID 101352589

IUPAC[4-[4-[[(2R)-octan-2-yl]-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]carbamoyl]phenoxy]carbonylphenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)N(C(=O)c4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCC)cc6)cc5)cc4)[C@H](C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C66H75NO12/c1-5-8-11-14-16-19-46-74-55-34-26-51(27-35-55)63(70)78-59-42-30-53(31-43-59)65(72)76-57-38-22-49(23-39-57)61(68)67(48(4)21-18-13-10-7-3)62(69)50-24-40-58(41-25-50)77-66(73)54-32-44-60(45-33-54)79-64(71)52-28-36-56(37-29-52)75-47-20-17-15-12-9-6-2/h22-45,48H,5-21,46-47H2,1-4H3/t48-/m1/s1
InChIKeyVUBXSZMEMFMHPF-QSCHNALKSA-N
MW1074.32 g/mol
LogP15.68
Rot. Bonds32

About [4-[4-[[(2R)-octan-2-yl]-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]carbamoyl]phenoxy]carbonylphenyl] 4-octoxybenzoate

[4-[4-[[(2R)-octan-2-yl]-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]carbamoyl]phenoxy]carbonylphenyl] 4-octoxybenzoate (PubChem CID 101352589) has the molecular formula C66H75NO12 and a molecular weight of 1074.32 g/mol. Its IUPAC name is [4-[4-[[(2R)-octan-2-yl]-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]carbamoyl]phenoxy]carbonylphenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-[4-[[(2R)-octan-2-yl]-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]carbamoyl]phenoxy]carbonylphenyl] 4-octoxybenzoate
PubChem CID101352589
Molecular FormulaC66H75NO12
Molecular Weight1074.32 g/mol
Exact Mass1073.53
IUPAC Name[4-[4-[[(2R)-octan-2-yl]-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]carbamoyl]phenoxy]carbonylphenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)N(C(=O)c4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCC)cc6)cc5)cc4)[C@H](C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C66H75NO12/c1-5-8-11-14-16-19-46-74-55-34-26-51(27-35-55)63(70)78-59-42-30-53(31-43-59)65(72)76-57-38-22-49(23-39-57)61(68)67(48(4)21-18-13-10-7-3)62(69)50-24-40-58(41-25-50)77-66(73)54-32-44-60(45-33-54)79-64(71)52-28-36-56(37-29-52)75-47-20-17-15-12-9-6-2/h22-45,48H,5-21,46-47H2,1-4H3/t48-/m1/s1
InChIKeyVUBXSZMEMFMHPF-QSCHNALKSA-N
XLogP15.68
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.32
LogP ≤ 515.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(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-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-(3-pentoxybutoxy)phenyl] 4-hexoxybenzoate
CID 19880053
[4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101077333

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(2R)-octan-2-yl]-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]carbamoyl]phenoxy]carbonylphenyl] 4-octoxybenzoate?
The IUPAC name of [4-[4-[[(2R)-octan-2-yl]-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]carbamoyl]phenoxy]carbonylphenyl] 4-octoxybenzoate (CID 101352589) is [4-[4-[[(2R)-octan-2-yl]-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]carbamoyl]phenoxy]carbonylphenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-[4-[[(2R)-octan-2-yl]-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]carbamoyl]phenoxy]carbonylphenyl] 4-octoxybenzoate?
The canonical SMILES for [4-[4-[[(2R)-octan-2-yl]-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]carbamoyl]phenoxy]carbonylphenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)N(C(=O)c4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCC)cc6)cc5)cc4)[C@H](C)CCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[[(2R)-octan-2-yl]-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]carbamoyl]phenoxy]carbonylphenyl] 4-octoxybenzoate?
The InChIKey is VUBXSZMEMFMHPF-QSCHNALKSA-N. The full InChI is InChI=1S/C66H75NO12/c1-5-8-11-14-16-19-46-74-55-34-26-51(27-35-55)63(70)78-59-42-30-53(31-43-59)65(72)76-57-38-22-49(23-39-57)61(68)67(48(4)21-18-13-10-7-3)62(69)50-24-40-58(41-25-50)77-66(73)54-32-44-60(45-33-54)79-64(71)52-28-36-56(37-29-52)75-47-20-17-15-12-9-6-2/h22-45,48H,5-21,46-47H2,1-4H3/t48-/m1/s1.
What are the key properties of [4-[4-[[(2R)-octan-2-yl]-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]carbamoyl]phenoxy]carbonylphenyl] 4-octoxybenzoate?
[4-[4-[[(2R)-octan-2-yl]-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]carbamoyl]phenoxy]carbonylphenyl] 4-octoxybenzoate has a molecular weight of 1074.32 g/mol, XLogP of 15.68, 32 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(2R)-octan-2-yl]-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]carbamoyl]phenoxy]carbonylphenyl] 4-octoxybenzoate is sourced from PubChem (CID 101352589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).