[2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate

C38H46N2O3 — CID 101055798

IUPAC[2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc4ccccc4c3)cc2C)cc1
InChIInChI=1S/C38H46N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-27-42-36-24-20-32(21-25-36)38(41)43-37-26-23-34(28-30(37)2)39-40-35-22-19-31-17-14-15-18-33(31)29-35/h14-15,17-26,28-29H,3-13,16,27H2,1-2H3/b40-39+
InChIKeyXDFWRKXDXOLCHV-XQQUEIPISA-N
MW578.80 g/mol
LogP11.86
Rot. Bonds18

About [2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate

[2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate (PubChem CID 101055798) has the molecular formula C38H46N2O3 and a molecular weight of 578.80 g/mol. Its IUPAC name is [2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate.

Molecular Properties

Compound Name[2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate
PubChem CID101055798
Molecular FormulaC38H46N2O3
Molecular Weight578.80 g/mol
Exact Mass578.35
IUPAC Name[2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc4ccccc4c3)cc2C)cc1
InChIInChI=1S/C38H46N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-27-42-36-24-20-32(21-25-36)38(41)43-37-26-23-34(28-30(37)2)39-40-35-22-19-31-17-14-15-18-33(31)29-35/h14-15,17-26,28-29H,3-13,16,27H2,1-2H3/b40-39+
InChIKeyXDFWRKXDXOLCHV-XQQUEIPISA-N
XLogP11.86
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.80
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate
CID 102265286
[2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate
CID 102265288
[3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-undecoxybenzoate
CID 101055780
[2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate
CID 101088132
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
naphthalen-2-yl 4-hexoxybenzoate
CID 23011426
[4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate
CID 132573524
[2-methoxy-4-(naphthalen-2-yliminomethyl)phenyl] 4-octoxybenzoate
CID 101084547
(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-[[4-(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)oxycarbonylphenyl]diazenyl]benzoate
CID 102212815
[4-bromo-3-[4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoate
CID 102341638
[2-fluoro-4-[(2-fluorophenyl)diazenyl]phenyl] 4-[(4-decoxyphenyl)diazenyl]benzoate
CID 132552787
[4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate
CID 100955615

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate?
The IUPAC name of [2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate (CID 101055798) is [2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate.
What is the SMILES notation for [2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate?
The canonical SMILES for [2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate is CCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc4ccccc4c3)cc2C)cc1.
What is the InChIKey of [2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate?
The InChIKey is XDFWRKXDXOLCHV-XQQUEIPISA-N. The full InChI is InChI=1S/C38H46N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-27-42-36-24-20-32(21-25-36)38(41)43-37-26-23-34(28-30(37)2)39-40-35-22-19-31-17-14-15-18-33(31)29-35/h14-15,17-26,28-29H,3-13,16,27H2,1-2H3/b40-39+.
What are the key properties of [2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate?
[2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate has a molecular weight of 578.80 g/mol, XLogP of 11.86, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate is sourced from PubChem (CID 101055798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).