[4-(4-dodecoxycarbonylphenoxy)carbonylphenyl] 3-[4-[4-[(2S)-2-dodecoxypropanoyl]oxybenzoyl]oxyphenyl]benzoate

C61H74O11 — CID 102334609

IUPAC[4-(4-dodecoxycarbonylphenoxy)carbonylphenyl] 3-[4-[4-[(2S)-2-dodecoxypropanoyl]oxybenzoyl]oxyphenyl]benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(OC(=O)c2ccc(OC(=O)c3cccc(-c4ccc(OC(=O)c5ccc(OC(=O)[C@H](C)OCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C61H74O11/c1-4-6-8-10-12-14-16-18-20-22-43-67-46(3)57(62)69-53-39-31-49(32-40-53)59(64)70-54-35-27-47(28-36-54)51-25-24-26-52(45-51)61(66)72-56-41-33-50(34-42-56)60(65)71-55-37-29-48(30-38-55)58(63)68-44-23-21-19-17-15-13-11-9-7-5-2/h24-42,45-46H,4-23,43-44H2,1-3H3/t46-/m0/s1
InChIKeyPBZZHIVPUVYKKO-DXQCBLCSSA-N
MW983.25 g/mol
LogP15.32
Rot. Bonds33

About [4-(4-dodecoxycarbonylphenoxy)carbonylphenyl] 3-[4-[4-[(2S)-2-dodecoxypropanoyl]oxybenzoyl]oxyphenyl]benzoate

[4-(4-dodecoxycarbonylphenoxy)carbonylphenyl] 3-[4-[4-[(2S)-2-dodecoxypropanoyl]oxybenzoyl]oxyphenyl]benzoate (PubChem CID 102334609) has the molecular formula C61H74O11 and a molecular weight of 983.25 g/mol. Its IUPAC name is [4-(4-dodecoxycarbonylphenoxy)carbonylphenyl] 3-[4-[4-[(2S)-2-dodecoxypropanoyl]oxybenzoyl]oxyphenyl]benzoate.

Molecular Properties

Compound Name[4-(4-dodecoxycarbonylphenoxy)carbonylphenyl] 3-[4-[4-[(2S)-2-dodecoxypropanoyl]oxybenzoyl]oxyphenyl]benzoate
PubChem CID102334609
Molecular FormulaC61H74O11
Molecular Weight983.25 g/mol
Exact Mass982.52
IUPAC Name[4-(4-dodecoxycarbonylphenoxy)carbonylphenyl] 3-[4-[4-[(2S)-2-dodecoxypropanoyl]oxybenzoyl]oxyphenyl]benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(OC(=O)c2ccc(OC(=O)c3cccc(-c4ccc(OC(=O)c5ccc(OC(=O)[C@H](C)OCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C61H74O11/c1-4-6-8-10-12-14-16-18-20-22-43-67-46(3)57(62)69-53-39-31-49(32-40-53)59(64)70-54-35-27-47(28-36-54)51-25-24-26-52(45-51)61(66)72-56-41-33-50(34-42-56)60(65)71-55-37-29-48(30-38-55)58(63)68-44-23-21-19-17-15-13-11-9-7-5-2/h24-42,45-46H,4-23,43-44H2,1-3H3/t46-/m0/s1
InChIKeyPBZZHIVPUVYKKO-DXQCBLCSSA-N
XLogP15.32
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds33
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.25
LogP ≤ 515.32
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-dodecoxycarbonylphenoxy)carbonylphenyl] 3-[4-[4-[(2S)-2-dodecoxypropanoyl]oxybenzoyl]oxyphenyl]benzoate with MolForge

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Related Compounds

decyl 4-(4-benzoyloxyphenyl)benzoate
CID 102207289
[4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate
CID 101100656
3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid
CID 19881866
[4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate
CID 20805391
(4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate
CID 139721949
(4-octoxyphenyl) 4-[4-(2-decoxypropanoyloxy)benzoyl]oxy-3-methoxybenzoate
CID 102036430
4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate
CID 14793532
[4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 102441735
[4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102071980
3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740458
1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
CID 91737088
3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740431

Frequently Asked Questions

What is the IUPAC name of [4-(4-dodecoxycarbonylphenoxy)carbonylphenyl] 3-[4-[4-[(2S)-2-dodecoxypropanoyl]oxybenzoyl]oxyphenyl]benzoate?
The IUPAC name of [4-(4-dodecoxycarbonylphenoxy)carbonylphenyl] 3-[4-[4-[(2S)-2-dodecoxypropanoyl]oxybenzoyl]oxyphenyl]benzoate (CID 102334609) is [4-(4-dodecoxycarbonylphenoxy)carbonylphenyl] 3-[4-[4-[(2S)-2-dodecoxypropanoyl]oxybenzoyl]oxyphenyl]benzoate.
What is the SMILES notation for [4-(4-dodecoxycarbonylphenoxy)carbonylphenyl] 3-[4-[4-[(2S)-2-dodecoxypropanoyl]oxybenzoyl]oxyphenyl]benzoate?
The canonical SMILES for [4-(4-dodecoxycarbonylphenoxy)carbonylphenyl] 3-[4-[4-[(2S)-2-dodecoxypropanoyl]oxybenzoyl]oxyphenyl]benzoate is CCCCCCCCCCCCOC(=O)c1ccc(OC(=O)c2ccc(OC(=O)c3cccc(-c4ccc(OC(=O)c5ccc(OC(=O)[C@H](C)OCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of [4-(4-dodecoxycarbonylphenoxy)carbonylphenyl] 3-[4-[4-[(2S)-2-dodecoxypropanoyl]oxybenzoyl]oxyphenyl]benzoate?
The InChIKey is PBZZHIVPUVYKKO-DXQCBLCSSA-N. The full InChI is InChI=1S/C61H74O11/c1-4-6-8-10-12-14-16-18-20-22-43-67-46(3)57(62)69-53-39-31-49(32-40-53)59(64)70-54-35-27-47(28-36-54)51-25-24-26-52(45-51)61(66)72-56-41-33-50(34-42-56)60(65)71-55-37-29-48(30-38-55)58(63)68-44-23-21-19-17-15-13-11-9-7-5-2/h24-42,45-46H,4-23,43-44H2,1-3H3/t46-/m0/s1.
What are the key properties of [4-(4-dodecoxycarbonylphenoxy)carbonylphenyl] 3-[4-[4-[(2S)-2-dodecoxypropanoyl]oxybenzoyl]oxyphenyl]benzoate?
[4-(4-dodecoxycarbonylphenoxy)carbonylphenyl] 3-[4-[4-[(2S)-2-dodecoxypropanoyl]oxybenzoyl]oxyphenyl]benzoate has a molecular weight of 983.25 g/mol, XLogP of 15.32, 33 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-dodecoxycarbonylphenoxy)carbonylphenyl] 3-[4-[4-[(2S)-2-dodecoxypropanoyl]oxybenzoyl]oxyphenyl]benzoate is sourced from PubChem (CID 102334609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).