[4-(4-cyanophenyl)phenyl] 4-(10-hept-6-ynoyloxydecoxy)benzoate

C37H41NO5 — CID 102100017

IUPAC[4-(4-cyanophenyl)phenyl] 4-(10-hept-6-ynoyloxydecoxy)benzoate
SMILESC#CCCCCC(=O)OCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C37H41NO5/c1-2-3-4-11-14-36(39)42-28-13-10-8-6-5-7-9-12-27-41-34-23-21-33(22-24-34)37(40)43-35-25-19-32(20-26-35)31-17-15-30(29-38)16-18-31/h1,15-26H,3-14,27-28H2
InChIKeyNLHHEHNYJQVCPP-UHFFFAOYSA-N
MW579.74 g/mol
LogP8.68
Rot. Bonds19

About [4-(4-cyanophenyl)phenyl] 4-(10-hept-6-ynoyloxydecoxy)benzoate

[4-(4-cyanophenyl)phenyl] 4-(10-hept-6-ynoyloxydecoxy)benzoate (PubChem CID 102100017) has the molecular formula C37H41NO5 and a molecular weight of 579.74 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 4-(10-hept-6-ynoyloxydecoxy)benzoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 4-(10-hept-6-ynoyloxydecoxy)benzoate
PubChem CID102100017
Molecular FormulaC37H41NO5
Molecular Weight579.74 g/mol
Exact Mass579.30
IUPAC Name[4-(4-cyanophenyl)phenyl] 4-(10-hept-6-ynoyloxydecoxy)benzoate
SMILESC#CCCCCC(=O)OCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C37H41NO5/c1-2-3-4-11-14-36(39)42-28-13-10-8-6-5-7-9-12-27-41-34-23-21-33(22-24-34)37(40)43-35-25-19-32(20-26-35)31-17-15-30(29-38)16-18-31/h1,15-26H,3-14,27-28H2
InChIKeyNLHHEHNYJQVCPP-UHFFFAOYSA-N
XLogP8.68
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate
CID 144526746
[4-[4-(4-pent-4-ynoxybenzoyl)oxyphenyl]phenyl] 4-pent-4-ynoxybenzoate
CID 102093369
4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile
CID 102424245
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate
CID 102092323
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(4-bromobutoxy)phenyl]benzoate
CID 102136788
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate
CID 102136783
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
hex-5-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939053
bis[10-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]decyl] 5-[4-[10-(3,5-dibromobenzoyl)oxydecoxy]benzoyl]oxybenzene-1,3-dicarboxylate
CID 101431049
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate
CID 67196002
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 4-(10-hept-6-ynoyloxydecoxy)benzoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 4-(10-hept-6-ynoyloxydecoxy)benzoate (CID 102100017) is [4-(4-cyanophenyl)phenyl] 4-(10-hept-6-ynoyloxydecoxy)benzoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 4-(10-hept-6-ynoyloxydecoxy)benzoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 4-(10-hept-6-ynoyloxydecoxy)benzoate is C#CCCCCC(=O)OCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 4-(10-hept-6-ynoyloxydecoxy)benzoate?
The InChIKey is NLHHEHNYJQVCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41NO5/c1-2-3-4-11-14-36(39)42-28-13-10-8-6-5-7-9-12-27-41-34-23-21-33(22-24-34)37(40)43-35-25-19-32(20-26-35)31-17-15-30(29-38)16-18-31/h1,15-26H,3-14,27-28H2.
What are the key properties of [4-(4-cyanophenyl)phenyl] 4-(10-hept-6-ynoyloxydecoxy)benzoate?
[4-(4-cyanophenyl)phenyl] 4-(10-hept-6-ynoyloxydecoxy)benzoate has a molecular weight of 579.74 g/mol, XLogP of 8.68, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 4-(10-hept-6-ynoyloxydecoxy)benzoate is sourced from PubChem (CID 102100017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).