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

C26H25NO3 — CID 15898608

IUPAC[4-(4-hexoxyphenyl)phenyl] 4-isocyanobenzoate
SMILES[C-]#[N+]c1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C26H25NO3/c1-3-4-5-6-19-29-24-15-9-20(10-16-24)21-11-17-25(18-12-21)30-26(28)22-7-13-23(27-2)14-8-22/h7-18H,3-6,19H2,1H3
InChIKeyVVZNQTAWVSNAHV-UHFFFAOYSA-N
MW399.49 g/mol
LogP7.08
Rot. Bonds9

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

[4-(4-hexoxyphenyl)phenyl] 4-isocyanobenzoate (PubChem CID 15898608) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is [4-(4-hexoxyphenyl)phenyl] 4-isocyanobenzoate.

Molecular Properties

Compound Name[4-(4-hexoxyphenyl)phenyl] 4-isocyanobenzoate
PubChem CID15898608
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name[4-(4-hexoxyphenyl)phenyl] 4-isocyanobenzoate
SMILES[C-]#[N+]c1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C26H25NO3/c1-3-4-5-6-19-29-24-15-9-20(10-16-24)21-11-17-25(18-12-21)30-26(28)22-7-13-23(27-2)14-8-22/h7-18H,3-6,19H2,1H3
InChIKeyVVZNQTAWVSNAHV-UHFFFAOYSA-N
XLogP7.08
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 57.08
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-octoxyphenyl)phenyl] 4-isocyanobenzoate
CID 15898609
[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
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
1-heptoxy-4-(4-isocyanophenyl)benzene
CID 122401532

Frequently Asked Questions

What is the IUPAC name of [4-(4-hexoxyphenyl)phenyl] 4-isocyanobenzoate?
The IUPAC name of [4-(4-hexoxyphenyl)phenyl] 4-isocyanobenzoate (CID 15898608) is [4-(4-hexoxyphenyl)phenyl] 4-isocyanobenzoate.
What is the SMILES notation for [4-(4-hexoxyphenyl)phenyl] 4-isocyanobenzoate?
The canonical SMILES for [4-(4-hexoxyphenyl)phenyl] 4-isocyanobenzoate is [C-]#[N+]c1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-(4-hexoxyphenyl)phenyl] 4-isocyanobenzoate?
The InChIKey is VVZNQTAWVSNAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c1-3-4-5-6-19-29-24-15-9-20(10-16-24)21-11-17-25(18-12-21)30-26(28)22-7-13-23(27-2)14-8-22/h7-18H,3-6,19H2,1H3.
What are the key properties of [4-(4-hexoxyphenyl)phenyl] 4-isocyanobenzoate?
[4-(4-hexoxyphenyl)phenyl] 4-isocyanobenzoate has a molecular weight of 399.49 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hexoxyphenyl)phenyl] 4-isocyanobenzoate is sourced from PubChem (CID 15898608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).