[3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-undecoxybenzoate

C35H40N2O3 — CID 101055780

IUPAC[3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-undecoxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc4ccccc4c3)c(C)c2)cc1
InChIInChI=1S/C35H40N2O3/c1-3-4-5-6-7-8-9-10-13-24-39-32-20-17-29(18-21-32)35(38)40-33-22-23-34(27(2)25-33)37-36-31-19-16-28-14-11-12-15-30(28)26-31/h11-12,14-23,25-26H,3-10,13,24H2,1-2H3/b37-36+
InChIKeyARCJBDFFEZRABG-BSRQYYOTSA-N
MW536.72 g/mol
LogP10.69
Rot. Bonds15

About [3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-undecoxybenzoate

[3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-undecoxybenzoate (PubChem CID 101055780) has the molecular formula C35H40N2O3 and a molecular weight of 536.72 g/mol. Its IUPAC name is [3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-undecoxybenzoate.

Molecular Properties

Compound Name[3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-undecoxybenzoate
PubChem CID101055780
Molecular FormulaC35H40N2O3
Molecular Weight536.72 g/mol
Exact Mass536.30
IUPAC Name[3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-undecoxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc4ccccc4c3)c(C)c2)cc1
InChIInChI=1S/C35H40N2O3/c1-3-4-5-6-7-8-9-10-13-24-39-32-20-17-29(18-21-32)35(38)40-33-22-23-34(27(2)25-33)37-36-31-19-16-28-14-11-12-15-30(28)26-31/h11-12,14-23,25-26H,3-10,13,24H2,1-2H3/b37-36+
InChIKeyARCJBDFFEZRABG-BSRQYYOTSA-N
XLogP10.69
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 510.69
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

[4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate
CID 102055157
[2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate
CID 101055798
[3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-methoxybenzoate
CID 101055785
naphthalen-2-yl 4-hexoxybenzoate
CID 23011426
[3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate
CID 102521128
[4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 102113240
[3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101111452
[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
CID 102582644
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
[4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate
CID 100955615
[4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate
CID 132573524
(2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate
CID 102265286

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-undecoxybenzoate?
The IUPAC name of [3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-undecoxybenzoate (CID 101055780) is [3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-undecoxybenzoate.
What is the SMILES notation for [3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-undecoxybenzoate?
The canonical SMILES for [3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-undecoxybenzoate is CCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc4ccccc4c3)c(C)c2)cc1.
What is the InChIKey of [3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-undecoxybenzoate?
The InChIKey is ARCJBDFFEZRABG-BSRQYYOTSA-N. The full InChI is InChI=1S/C35H40N2O3/c1-3-4-5-6-7-8-9-10-13-24-39-32-20-17-29(18-21-32)35(38)40-33-22-23-34(27(2)25-33)37-36-31-19-16-28-14-11-12-15-30(28)26-31/h11-12,14-23,25-26H,3-10,13,24H2,1-2H3/b37-36+.
What are the key properties of [3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-undecoxybenzoate?
[3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-undecoxybenzoate has a molecular weight of 536.72 g/mol, XLogP of 10.69, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-undecoxybenzoate is sourced from PubChem (CID 101055780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).