[4-(4-octoxyphenyl)phenyl] 4-isocyanobenzoate

C28H29NO3 — CID 15898609

IUPAC[4-(4-octoxyphenyl)phenyl] 4-isocyanobenzoate
SMILES[C-]#[N+]c1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C28H29NO3/c1-3-4-5-6-7-8-21-31-26-17-11-22(12-18-26)23-13-19-27(20-14-23)32-28(30)24-9-15-25(29-2)16-10-24/h9-20H,3-8,21H2,1H3
InChIKeyCNAPHWSDUHPTSQ-UHFFFAOYSA-N
MW427.54 g/mol
LogP7.86
Rot. Bonds11

About [4-(4-octoxyphenyl)phenyl] 4-isocyanobenzoate

[4-(4-octoxyphenyl)phenyl] 4-isocyanobenzoate (PubChem CID 15898609) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is [4-(4-octoxyphenyl)phenyl] 4-isocyanobenzoate.

Molecular Properties

Compound Name[4-(4-octoxyphenyl)phenyl] 4-isocyanobenzoate
PubChem CID15898609
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name[4-(4-octoxyphenyl)phenyl] 4-isocyanobenzoate
SMILES[C-]#[N+]c1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C28H29NO3/c1-3-4-5-6-7-8-21-31-26-17-11-22(12-18-26)23-13-19-27(20-14-23)32-28(30)24-9-15-25(29-2)16-10-24/h9-20H,3-8,21H2,1H3
InChIKeyCNAPHWSDUHPTSQ-UHFFFAOYSA-N
XLogP7.86
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-hexoxyphenyl)phenyl] 4-isocyanobenzoate
CID 15898608
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(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
1-heptoxy-4-(4-isocyanophenyl)benzene
CID 122401532
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
1-isocyano-4-(4-nonoxyphenyl)benzene
CID 122401531

Frequently Asked Questions

What is the IUPAC name of [4-(4-octoxyphenyl)phenyl] 4-isocyanobenzoate?
The IUPAC name of [4-(4-octoxyphenyl)phenyl] 4-isocyanobenzoate (CID 15898609) is [4-(4-octoxyphenyl)phenyl] 4-isocyanobenzoate.
What is the SMILES notation for [4-(4-octoxyphenyl)phenyl] 4-isocyanobenzoate?
The canonical SMILES for [4-(4-octoxyphenyl)phenyl] 4-isocyanobenzoate is [C-]#[N+]c1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-(4-octoxyphenyl)phenyl] 4-isocyanobenzoate?
The InChIKey is CNAPHWSDUHPTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3/c1-3-4-5-6-7-8-21-31-26-17-11-22(12-18-26)23-13-19-27(20-14-23)32-28(30)24-9-15-25(29-2)16-10-24/h9-20H,3-8,21H2,1H3.
What are the key properties of [4-(4-octoxyphenyl)phenyl] 4-isocyanobenzoate?
[4-(4-octoxyphenyl)phenyl] 4-isocyanobenzoate has a molecular weight of 427.54 g/mol, XLogP of 7.86, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octoxyphenyl)phenyl] 4-isocyanobenzoate is sourced from PubChem (CID 15898609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).