[4-[(E)-3-(8-hydroxyoctoxy)-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate

C28H33NO6 — CID 86732655

IUPAC[4-[(E)-3-(8-hydroxyoctoxy)-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
SMILESN#CCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OCCCCCCCCO)cc2)cc1
InChIInChI=1S/C28H33NO6/c29-19-5-8-21-33-25-16-12-24(13-17-25)28(32)35-26-14-9-23(10-15-26)11-18-27(31)34-22-7-4-2-1-3-6-20-30/h9-18,30H,1-8,20-22H2/b18-11+
InChIKeyWQKYLXCNUOTQII-WOJGMQOQSA-N
MW479.57 g/mol
LogP5.48
Rot. Bonds16

About [4-[(E)-3-(8-hydroxyoctoxy)-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate

[4-[(E)-3-(8-hydroxyoctoxy)-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate (PubChem CID 86732655) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is [4-[(E)-3-(8-hydroxyoctoxy)-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate.

Molecular Properties

Compound Name[4-[(E)-3-(8-hydroxyoctoxy)-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
PubChem CID86732655
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Name[4-[(E)-3-(8-hydroxyoctoxy)-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
SMILESN#CCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OCCCCCCCCO)cc2)cc1
InChIInChI=1S/C28H33NO6/c29-19-5-8-21-33-25-16-12-24(13-17-25)28(32)35-26-14-9-23(10-15-26)11-18-27(31)34-22-7-4-2-1-3-6-20-30/h9-18,30H,1-8,20-22H2/b18-11+
InChIKeyWQKYLXCNUOTQII-WOJGMQOQSA-N
XLogP5.48
TPSA105.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
CID 123840848
[4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
CID 90381568
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
(E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 11568339
[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate
CID 164936549
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate
CID 91482458
[4-[(E)-3-(6-methoxyhexoxy)-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 154967249
3-cyanopropyl 3-[4-(6-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate
CID 123772675
[4-[(E)-3-(2-cyanoethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[8-(2-methylbutanoyloxy)octoxy]benzoate
CID 122480256
undecyl 4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 91550878
[4-[(E)-3-hydroxyprop-1-enyl]phenyl] 3,5-bis(3-cyanopropoxy)benzoate
CID 129147443
heptyl 4-[(E)-3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 173161697

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(8-hydroxyoctoxy)-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate?
The IUPAC name of [4-[(E)-3-(8-hydroxyoctoxy)-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate (CID 86732655) is [4-[(E)-3-(8-hydroxyoctoxy)-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate.
What is the SMILES notation for [4-[(E)-3-(8-hydroxyoctoxy)-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate?
The canonical SMILES for [4-[(E)-3-(8-hydroxyoctoxy)-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate is N#CCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OCCCCCCCCO)cc2)cc1.
What is the InChIKey of [4-[(E)-3-(8-hydroxyoctoxy)-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate?
The InChIKey is WQKYLXCNUOTQII-WOJGMQOQSA-N. The full InChI is InChI=1S/C28H33NO6/c29-19-5-8-21-33-25-16-12-24(13-17-25)28(32)35-26-14-9-23(10-15-26)11-18-27(31)34-22-7-4-2-1-3-6-20-30/h9-18,30H,1-8,20-22H2/b18-11+.
What are the key properties of [4-[(E)-3-(8-hydroxyoctoxy)-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate?
[4-[(E)-3-(8-hydroxyoctoxy)-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate has a molecular weight of 479.57 g/mol, XLogP of 5.48, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(8-hydroxyoctoxy)-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate is sourced from PubChem (CID 86732655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).