4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate

C62H77ClO10 — CID 102185339

IUPAC4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(Cl)c(OC(=O)c4ccc(C(=O)Oc5ccc(OCCCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C62H77ClO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-45-68-52-35-39-54(40-36-52)70-59(64)48-27-29-50(30-28-48)61(66)72-56-43-44-57(63)58(47-56)73-62(67)51-33-31-49(32-34-51)60(65)71-55-41-37-53(38-42-55)69-46-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-44,47H,3-26,45-46H2,1-2H3
InChIKeyKCIFGWJRSAZAAJ-UHFFFAOYSA-N
MW1017.74 g/mol
LogP17.38
Rot. Bonds36

About 4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate

4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate (PubChem CID 102185339) has the molecular formula C62H77ClO10 and a molecular weight of 1017.74 g/mol. Its IUPAC name is 4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate
PubChem CID102185339
Molecular FormulaC62H77ClO10
Molecular Weight1017.74 g/mol
Exact Mass1016.52
IUPAC Name4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(Cl)c(OC(=O)c4ccc(C(=O)Oc5ccc(OCCCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C62H77ClO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-45-68-52-35-39-54(40-36-52)70-59(64)48-27-29-50(30-28-48)61(66)72-56-43-44-57(63)58(47-56)73-62(67)51-33-31-49(32-34-51)60(65)71-55-41-37-53(38-42-55)69-46-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-44,47H,3-26,45-46H2,1-2H3
InChIKeyKCIFGWJRSAZAAJ-UHFFFAOYSA-N
XLogP17.38
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.74
LogP ≤ 517.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate
CID 101427828
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(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-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-[4-chloro-3-[4-(4-undec-10-enoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-undec-10-enoxybenzoate
CID 90825906
(2,4,5-trichlorophenyl) 4-(4-octoxyphenyl)benzoate
CID 10368893
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate (CID 102185339) is 4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate is CCCCCCCCCCCCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(Cl)c(OC(=O)c4ccc(C(=O)Oc5ccc(OCCCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of 4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate?
The InChIKey is KCIFGWJRSAZAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H77ClO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-45-68-52-35-39-54(40-36-52)70-59(64)48-27-29-50(30-28-48)61(66)72-56-43-44-57(63)58(47-56)73-62(67)51-33-31-49(32-34-51)60(65)71-55-41-37-53(38-42-55)69-46-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-44,47H,3-26,45-46H2,1-2H3.
What are the key properties of 4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate?
4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate has a molecular weight of 1017.74 g/mol, XLogP of 17.38, 36 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 102185339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).