[4-[(2-fluorophenyl)diazenyl]phenyl] octadecanoate

C30H43FN2O2 — CID 101384376

IUPAC[4-[(2-fluorophenyl)diazenyl]phenyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1ccc(/N=N/c2ccccc2F)cc1
InChIInChI=1S/C30H43FN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(34)35-27-24-22-26(23-25-27)32-33-29-20-18-17-19-28(29)31/h17-20,22-25H,2-16,21H2,1H3/b33-32+
InChIKeyAAHPLAIIZQJNMO-ULIFNZDWSA-N
MW482.68 g/mol
LogP10.41
Rot. Bonds19

About [4-[(2-fluorophenyl)diazenyl]phenyl] octadecanoate

[4-[(2-fluorophenyl)diazenyl]phenyl] octadecanoate (PubChem CID 101384376) has the molecular formula C30H43FN2O2 and a molecular weight of 482.68 g/mol. Its IUPAC name is [4-[(2-fluorophenyl)diazenyl]phenyl] octadecanoate.

Molecular Properties

Compound Name[4-[(2-fluorophenyl)diazenyl]phenyl] octadecanoate
PubChem CID101384376
Molecular FormulaC30H43FN2O2
Molecular Weight482.68 g/mol
Exact Mass482.33
IUPAC Name[4-[(2-fluorophenyl)diazenyl]phenyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1ccc(/N=N/c2ccccc2F)cc1
InChIInChI=1S/C30H43FN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(34)35-27-24-22-26(23-25-27)32-33-29-20-18-17-19-28(29)31/h17-20,22-25H,2-16,21H2,1H3/b33-32+
InChIKeyAAHPLAIIZQJNMO-ULIFNZDWSA-N
XLogP10.41
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.68
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate
CID 132525733
[4-[(4-ethoxyphenyl)diazenyl]phenyl] nonanoate
CID 71364904
[4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate
CID 71414309
[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate
CID 102169469
[4-[(4-acetylphenyl)diazenyl]phenyl] octanoate
CID 71374793
[4-[[1-[2-[(4-hydroxyphenyl)diazenyl]naphthalen-1-yl]naphthalen-2-yl]diazenyl]phenyl] decanoate
CID 150628097
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
alumane;phenyl octadecanoate
CID 173442753

Frequently Asked Questions

What is the IUPAC name of [4-[(2-fluorophenyl)diazenyl]phenyl] octadecanoate?
The IUPAC name of [4-[(2-fluorophenyl)diazenyl]phenyl] octadecanoate (CID 101384376) is [4-[(2-fluorophenyl)diazenyl]phenyl] octadecanoate.
What is the SMILES notation for [4-[(2-fluorophenyl)diazenyl]phenyl] octadecanoate?
The canonical SMILES for [4-[(2-fluorophenyl)diazenyl]phenyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(/N=N/c2ccccc2F)cc1.
What is the InChIKey of [4-[(2-fluorophenyl)diazenyl]phenyl] octadecanoate?
The InChIKey is AAHPLAIIZQJNMO-ULIFNZDWSA-N. The full InChI is InChI=1S/C30H43FN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(34)35-27-24-22-26(23-25-27)32-33-29-20-18-17-19-28(29)31/h17-20,22-25H,2-16,21H2,1H3/b33-32+.
What are the key properties of [4-[(2-fluorophenyl)diazenyl]phenyl] octadecanoate?
[4-[(2-fluorophenyl)diazenyl]phenyl] octadecanoate has a molecular weight of 482.68 g/mol, XLogP of 10.41, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-fluorophenyl)diazenyl]phenyl] octadecanoate is sourced from PubChem (CID 101384376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).