[4-(4-cyanophenyl)phenyl] 4-octoxy-2-(6-prop-2-enoyloxyhexoxy)benzoate

C37H43NO6 — CID 122365441

IUPAC[4-(4-cyanophenyl)phenyl] 4-octoxy-2-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1cc(OCCCCCCCC)ccc1C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C37H43NO6/c1-3-5-6-7-8-11-24-41-33-22-23-34(35(27-33)42-25-12-9-10-13-26-43-36(39)4-2)37(40)44-32-20-18-31(19-21-32)30-16-14-29(28-38)15-17-30/h4,14-23,27H,2-3,5-13,24-26H2,1H3
InChIKeyCDIHTGULQOXDPF-UHFFFAOYSA-N
MW597.75 g/mol
LogP8.85
Rot. Bonds20

About [4-(4-cyanophenyl)phenyl] 4-octoxy-2-(6-prop-2-enoyloxyhexoxy)benzoate

[4-(4-cyanophenyl)phenyl] 4-octoxy-2-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 122365441) has the molecular formula C37H43NO6 and a molecular weight of 597.75 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 4-octoxy-2-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 4-octoxy-2-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID122365441
Molecular FormulaC37H43NO6
Molecular Weight597.75 g/mol
Exact Mass597.31
IUPAC Name[4-(4-cyanophenyl)phenyl] 4-octoxy-2-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1cc(OCCCCCCCC)ccc1C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C37H43NO6/c1-3-5-6-7-8-11-24-41-33-22-23-34(35(27-33)42-25-12-9-10-13-26-43-36(39)4-2)37(40)44-32-20-18-31(19-21-32)30-16-14-29(28-38)15-17-30/h4,14-23,27H,2-3,5-13,24-26H2,1H3
InChIKeyCDIHTGULQOXDPF-UHFFFAOYSA-N
XLogP8.85
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.75
LogP ≤ 58.85
H-Bond Donors ≤ 50
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-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate
CID 102588273
[4-(4-cyanophenoxy)carbonylphenyl] 4-decoxy-2-prop-2-enoxybenzoate
CID 101105816
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
[4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 158835098
2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 22709074
[4-(4-cyanophenyl)phenyl] 2-[3,5-bis[6-[4-(4-fluorophenyl)phenoxy]hexoxy]benzoyl]oxy-4-octoxybenzoate
CID 102084192
2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate
CID 142663092
4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate
CID 58234140
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
[4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate
CID 102384256

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 4-octoxy-2-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 4-octoxy-2-(6-prop-2-enoyloxyhexoxy)benzoate (CID 122365441) is [4-(4-cyanophenyl)phenyl] 4-octoxy-2-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 4-octoxy-2-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 4-octoxy-2-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1cc(OCCCCCCCC)ccc1C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 4-octoxy-2-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is CDIHTGULQOXDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43NO6/c1-3-5-6-7-8-11-24-41-33-22-23-34(35(27-33)42-25-12-9-10-13-26-43-36(39)4-2)37(40)44-32-20-18-31(19-21-32)30-16-14-29(28-38)15-17-30/h4,14-23,27H,2-3,5-13,24-26H2,1H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] 4-octoxy-2-(6-prop-2-enoyloxyhexoxy)benzoate?
[4-(4-cyanophenyl)phenyl] 4-octoxy-2-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 597.75 g/mol, XLogP of 8.85, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 4-octoxy-2-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 122365441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).