[4-[[1-[2-[(4-hydroxyphenyl)diazenyl]naphthalen-1-yl]naphthalen-2-yl]diazenyl]phenyl] decanoate

C42H40N4O3 — CID 150628097

IUPAC[4-[[1-[2-[(4-hydroxyphenyl)diazenyl]naphthalen-1-yl]naphthalen-2-yl]diazenyl]phenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(/N=N/c2ccc3ccccc3c2-c2c(/N=N/c3ccc(O)cc3)ccc3ccccc23)cc1
InChIInChI=1S/C42H40N4O3/c1-2-3-4-5-6-7-8-17-40(48)49-35-26-22-33(23-27-35)44-46-39-29-19-31-14-10-12-16-37(31)42(39)41-36-15-11-9-13-30(36)18-28-38(41)45-43-32-20-24-34(47)25-21-32/h9-16,18-29,47H,2-8,17H2,1H3/b45-43+,46-44+
InChIKeyIXHQZFNCCXQBGW-MWOVFPFUSA-N
MW648.81 g/mol
LogP13.24
Rot. Bonds14

About [4-[[1-[2-[(4-hydroxyphenyl)diazenyl]naphthalen-1-yl]naphthalen-2-yl]diazenyl]phenyl] decanoate

[4-[[1-[2-[(4-hydroxyphenyl)diazenyl]naphthalen-1-yl]naphthalen-2-yl]diazenyl]phenyl] decanoate (PubChem CID 150628097) has the molecular formula C42H40N4O3 and a molecular weight of 648.81 g/mol. Its IUPAC name is [4-[[1-[2-[(4-hydroxyphenyl)diazenyl]naphthalen-1-yl]naphthalen-2-yl]diazenyl]phenyl] decanoate.

Molecular Properties

Compound Name[4-[[1-[2-[(4-hydroxyphenyl)diazenyl]naphthalen-1-yl]naphthalen-2-yl]diazenyl]phenyl] decanoate
PubChem CID150628097
Molecular FormulaC42H40N4O3
Molecular Weight648.81 g/mol
Exact Mass648.31
IUPAC Name[4-[[1-[2-[(4-hydroxyphenyl)diazenyl]naphthalen-1-yl]naphthalen-2-yl]diazenyl]phenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(/N=N/c2ccc3ccccc3c2-c2c(/N=N/c3ccc(O)cc3)ccc3ccccc23)cc1
InChIInChI=1S/C42H40N4O3/c1-2-3-4-5-6-7-8-17-40(48)49-35-26-22-33(23-27-35)44-46-39-29-19-31-14-10-12-16-37(31)42(39)41-36-15-11-9-13-30(36)18-28-38(41)45-43-32-20-24-34(47)25-21-32/h9-16,18-29,47H,2-8,17H2,1H3/b45-43+,46-44+
InChIKeyIXHQZFNCCXQBGW-MWOVFPFUSA-N
XLogP13.24
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 513.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[4-[(2-fluorophenyl)diazenyl]phenyl] octadecanoate
CID 101384376
[4-[11-[1-(2-octadecoxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]-[1-[2-[[4-[11-[1-(2-octadecoxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]diazenyl]naphthalen-1-yl]naphthalen-2-yl]diazene
CID 102112802
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-acetylphenyl)diazenyl]phenyl] octanoate
CID 71374793
naphthalen-2-yl hexadecanoate;phenyl hexadecanoate
CID 157132352
[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate
CID 102169469
phenyl tridecanoate
CID 54389784
phenyl triacontanoate
CID 54018873
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[2-[(4-hydroxyphenyl)diazenyl]naphthalen-1-yl]naphthalen-2-yl]diazenyl]phenyl] decanoate?
The IUPAC name of [4-[[1-[2-[(4-hydroxyphenyl)diazenyl]naphthalen-1-yl]naphthalen-2-yl]diazenyl]phenyl] decanoate (CID 150628097) is [4-[[1-[2-[(4-hydroxyphenyl)diazenyl]naphthalen-1-yl]naphthalen-2-yl]diazenyl]phenyl] decanoate.
What is the SMILES notation for [4-[[1-[2-[(4-hydroxyphenyl)diazenyl]naphthalen-1-yl]naphthalen-2-yl]diazenyl]phenyl] decanoate?
The canonical SMILES for [4-[[1-[2-[(4-hydroxyphenyl)diazenyl]naphthalen-1-yl]naphthalen-2-yl]diazenyl]phenyl] decanoate is CCCCCCCCCC(=O)Oc1ccc(/N=N/c2ccc3ccccc3c2-c2c(/N=N/c3ccc(O)cc3)ccc3ccccc23)cc1.
What is the InChIKey of [4-[[1-[2-[(4-hydroxyphenyl)diazenyl]naphthalen-1-yl]naphthalen-2-yl]diazenyl]phenyl] decanoate?
The InChIKey is IXHQZFNCCXQBGW-MWOVFPFUSA-N. The full InChI is InChI=1S/C42H40N4O3/c1-2-3-4-5-6-7-8-17-40(48)49-35-26-22-33(23-27-35)44-46-39-29-19-31-14-10-12-16-37(31)42(39)41-36-15-11-9-13-30(36)18-28-38(41)45-43-32-20-24-34(47)25-21-32/h9-16,18-29,47H,2-8,17H2,1H3/b45-43+,46-44+.
What are the key properties of [4-[[1-[2-[(4-hydroxyphenyl)diazenyl]naphthalen-1-yl]naphthalen-2-yl]diazenyl]phenyl] decanoate?
[4-[[1-[2-[(4-hydroxyphenyl)diazenyl]naphthalen-1-yl]naphthalen-2-yl]diazenyl]phenyl] decanoate has a molecular weight of 648.81 g/mol, XLogP of 13.24, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[2-[(4-hydroxyphenyl)diazenyl]naphthalen-1-yl]naphthalen-2-yl]diazenyl]phenyl] decanoate is sourced from PubChem (CID 150628097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).