pent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate

C30H40N2O3 — CID 86244989

IUPACpent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate
SMILESC#CCCCOC(=O)c1ccc(/N=N/c2ccc(OCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C30H40N2O3/c1-3-5-7-8-9-10-11-12-13-15-24-34-29-22-20-28(21-23-29)32-31-27-18-16-26(17-19-27)30(33)35-25-14-6-4-2/h2,16-23H,3,5-15,24-25H2,1H3/b32-31+
InChIKeyLSQMBJXEKQGMKC-QNEJGDQOSA-N
MW476.66 g/mol
LogP8.97
Rot. Bonds18

About pent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate

pent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate (PubChem CID 86244989) has the molecular formula C30H40N2O3 and a molecular weight of 476.66 g/mol. Its IUPAC name is pent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate.

Molecular Properties

Compound Namepent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate
PubChem CID86244989
Molecular FormulaC30H40N2O3
Molecular Weight476.66 g/mol
Exact Mass476.30
IUPAC Namepent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate
SMILESC#CCCCOC(=O)c1ccc(/N=N/c2ccc(OCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C30H40N2O3/c1-3-5-7-8-9-10-11-12-13-15-24-34-29-22-20-28(21-23-29)32-31-27-18-16-26(17-19-27)30(33)35-25-14-6-4-2/h2,16-23H,3,5-15,24-25H2,1H3/b32-31+
InChIKeyLSQMBJXEKQGMKC-QNEJGDQOSA-N
XLogP8.97
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 58.97
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

pent-4-ynyl 4-(4-nonoxyphenyl)benzoate
CID 101054054
prop-2-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate
CID 86244985
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
hex-5-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939053
but-3-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939054
bis[6-[4-[(4-hexoxycarbonylphenyl)diazenyl]phenoxy]hexyl]-dimethylazanium
CID 101028822
pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate
CID 102100257
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
7-bromoheptyl 4-decoxybenzoate
CID 176548793
[2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate
CID 101088132
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400

Frequently Asked Questions

What is the IUPAC name of pent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate?
The IUPAC name of pent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate (CID 86244989) is pent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate.
What is the SMILES notation for pent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate?
The canonical SMILES for pent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate is C#CCCCOC(=O)c1ccc(/N=N/c2ccc(OCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of pent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate?
The InChIKey is LSQMBJXEKQGMKC-QNEJGDQOSA-N. The full InChI is InChI=1S/C30H40N2O3/c1-3-5-7-8-9-10-11-12-13-15-24-34-29-22-20-28(21-23-29)32-31-27-18-16-26(17-19-27)30(33)35-25-14-6-4-2/h2,16-23H,3,5-15,24-25H2,1H3/b32-31+.
What are the key properties of pent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate?
pent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate has a molecular weight of 476.66 g/mol, XLogP of 8.97, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate is sourced from PubChem (CID 86244989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).