[4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate

C35H40N2O4 — CID 132573524

IUPAC[4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OCCCCC)cc3)c3ccccc23)cc1
InChIInChI=1S/C35H40N2O4/c1-3-5-7-8-12-26-40-29-19-15-27(16-20-29)35(38)41-34-24-23-33(31-13-9-10-14-32(31)34)37-36-28-17-21-30(22-18-28)39-25-11-6-4-2/h9-10,13-24H,3-8,11-12,25-26H2,1-2H3/b37-36+
InChIKeyJRDMKHMJTYHAFQ-BSRQYYOTSA-N
MW552.72 g/mol
LogP10.39
Rot. Bonds16

About [4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate

[4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate (PubChem CID 132573524) has the molecular formula C35H40N2O4 and a molecular weight of 552.72 g/mol. Its IUPAC name is [4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate.

Molecular Properties

Compound Name[4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate
PubChem CID132573524
Molecular FormulaC35H40N2O4
Molecular Weight552.72 g/mol
Exact Mass552.30
IUPAC Name[4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OCCCCC)cc3)c3ccccc23)cc1
InChIInChI=1S/C35H40N2O4/c1-3-5-7-8-12-26-40-29-19-15-27(16-20-29)35(38)41-34-24-23-33(31-13-9-10-14-32(31)34)37-36-28-17-21-30(22-18-28)39-25-11-6-4-2/h9-10,13-24H,3-8,11-12,25-26H2,1-2H3/b37-36+
InChIKeyJRDMKHMJTYHAFQ-BSRQYYOTSA-N
XLogP10.39
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate
CID 101088132
[4-[[2,3-dibutoxy-4-(4-butoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-butoxybenzoate
CID 102016300
[3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate
CID 102521128
[4-[(4-fluorophenyl)diazenyl]naphthalen-1-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 155899398
(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
[2-fluoro-4-[(2-fluorophenyl)diazenyl]phenyl] 4-[(4-decoxyphenyl)diazenyl]benzoate
CID 132552787
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
(2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate
CID 102265286
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762
[3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101111452
[2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate
CID 101055798
(4-butylphenyl)-[4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl]diazene
CID 58556728

Frequently Asked Questions

What is the IUPAC name of [4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate?
The IUPAC name of [4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate (CID 132573524) is [4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate.
What is the SMILES notation for [4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate?
The canonical SMILES for [4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OCCCCC)cc3)c3ccccc23)cc1.
What is the InChIKey of [4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate?
The InChIKey is JRDMKHMJTYHAFQ-BSRQYYOTSA-N. The full InChI is InChI=1S/C35H40N2O4/c1-3-5-7-8-12-26-40-29-19-15-27(16-20-29)35(38)41-34-24-23-33(31-13-9-10-14-32(31)34)37-36-28-17-21-30(22-18-28)39-25-11-6-4-2/h9-10,13-24H,3-8,11-12,25-26H2,1-2H3/b37-36+.
What are the key properties of [4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate?
[4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate has a molecular weight of 552.72 g/mol, XLogP of 10.39, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate is sourced from PubChem (CID 132573524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).