[4-[(E)-2-cyano-2-[4-[(Z)-1-cyano-2-(4-tetradecoxyphenyl)ethenyl]phenyl]ethenyl]phenyl] 3-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoate

C73H84N2O8 — CID 177440858

IUPAC[4-[(E)-2-cyano-2-[4-[(Z)-1-cyano-2-(4-tetradecoxyphenyl)ethenyl]phenyl]ethenyl]phenyl] 3-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(/C=C(\C#N)c2ccc(/C(C#N)=C\c3ccc(OC(=O)c4cccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCCCCCC)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C73H84N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-50-79-66-42-30-57(31-43-66)52-64(55-74)59-34-36-60(37-35-59)65(56-75)53-58-32-44-68(45-33-58)82-73(78)63-28-27-29-70(54-63)83-72(77)62-40-48-69(49-41-62)81-71(76)61-38-46-67(47-39-61)80-51-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-49,52-54H,3-26,50-51H2,1-2H3/b64-52+,65-53-
InChIKeyBAWOLHZWTAZZTI-QBOMZBKFSA-N
MW1117.48 g/mol
LogP19.63
Rot. Bonds38

About [4-[(E)-2-cyano-2-[4-[(Z)-1-cyano-2-(4-tetradecoxyphenyl)ethenyl]phenyl]ethenyl]phenyl] 3-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoate

[4-[(E)-2-cyano-2-[4-[(Z)-1-cyano-2-(4-tetradecoxyphenyl)ethenyl]phenyl]ethenyl]phenyl] 3-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoate (PubChem CID 177440858) has the molecular formula C73H84N2O8 and a molecular weight of 1117.48 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-[4-[(Z)-1-cyano-2-(4-tetradecoxyphenyl)ethenyl]phenyl]ethenyl]phenyl] 3-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-[4-[(Z)-1-cyano-2-(4-tetradecoxyphenyl)ethenyl]phenyl]ethenyl]phenyl] 3-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoate
PubChem CID177440858
Molecular FormulaC73H84N2O8
Molecular Weight1117.48 g/mol
Exact Mass1116.62
IUPAC Name[4-[(E)-2-cyano-2-[4-[(Z)-1-cyano-2-(4-tetradecoxyphenyl)ethenyl]phenyl]ethenyl]phenyl] 3-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(/C=C(\C#N)c2ccc(/C(C#N)=C\c3ccc(OC(=O)c4cccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCCCCCC)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C73H84N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-50-79-66-42-30-57(31-43-66)52-64(55-74)59-34-36-60(37-35-59)65(56-75)53-58-32-44-68(45-33-58)82-73(78)63-28-27-29-70(54-63)83-72(77)62-40-48-69(49-41-62)81-71(76)61-38-46-67(47-39-61)80-51-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-49,52-54H,3-26,50-51H2,1-2H3/b64-52+,65-53-
InChIKeyBAWOLHZWTAZZTI-QBOMZBKFSA-N
XLogP19.63
TPSA144.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.48
LogP ≤ 519.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
ethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17131145
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856
(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-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-[4-[(Z)-1-cyano-2-(4-tetradecoxyphenyl)ethenyl]phenyl]ethenyl]phenyl] 3-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoate?
The IUPAC name of [4-[(E)-2-cyano-2-[4-[(Z)-1-cyano-2-(4-tetradecoxyphenyl)ethenyl]phenyl]ethenyl]phenyl] 3-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoate (CID 177440858) is [4-[(E)-2-cyano-2-[4-[(Z)-1-cyano-2-(4-tetradecoxyphenyl)ethenyl]phenyl]ethenyl]phenyl] 3-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoate.
What is the SMILES notation for [4-[(E)-2-cyano-2-[4-[(Z)-1-cyano-2-(4-tetradecoxyphenyl)ethenyl]phenyl]ethenyl]phenyl] 3-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoate?
The canonical SMILES for [4-[(E)-2-cyano-2-[4-[(Z)-1-cyano-2-(4-tetradecoxyphenyl)ethenyl]phenyl]ethenyl]phenyl] 3-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoate is CCCCCCCCCCCCCCOc1ccc(/C=C(\C#N)c2ccc(/C(C#N)=C\c3ccc(OC(=O)c4cccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCCCCCC)cc6)cc5)c4)cc3)cc2)cc1.
What is the InChIKey of [4-[(E)-2-cyano-2-[4-[(Z)-1-cyano-2-(4-tetradecoxyphenyl)ethenyl]phenyl]ethenyl]phenyl] 3-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoate?
The InChIKey is BAWOLHZWTAZZTI-QBOMZBKFSA-N. The full InChI is InChI=1S/C73H84N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-50-79-66-42-30-57(31-43-66)52-64(55-74)59-34-36-60(37-35-59)65(56-75)53-58-32-44-68(45-33-58)82-73(78)63-28-27-29-70(54-63)83-72(77)62-40-48-69(49-41-62)81-71(76)61-38-46-67(47-39-61)80-51-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-49,52-54H,3-26,50-51H2,1-2H3/b64-52+,65-53-.
What are the key properties of [4-[(E)-2-cyano-2-[4-[(Z)-1-cyano-2-(4-tetradecoxyphenyl)ethenyl]phenyl]ethenyl]phenyl] 3-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoate?
[4-[(E)-2-cyano-2-[4-[(Z)-1-cyano-2-(4-tetradecoxyphenyl)ethenyl]phenyl]ethenyl]phenyl] 3-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoate has a molecular weight of 1117.48 g/mol, XLogP of 19.63, 38 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-[4-[(Z)-1-cyano-2-(4-tetradecoxyphenyl)ethenyl]phenyl]ethenyl]phenyl] 3-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoate is sourced from PubChem (CID 177440858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).