[4-[(4-heptoxyphenyl)diazenyl]phenyl] 6-[(3-methyloxetan-3-yl)methoxy]hexanoate

C30H42N2O5 — CID 101089381

IUPAC[4-[(4-heptoxyphenyl)diazenyl]phenyl] 6-[(3-methyloxetan-3-yl)methoxy]hexanoate
SMILESCCCCCCCOc1ccc(/N=N/c2ccc(OC(=O)CCCCCOCC3(C)COC3)cc2)cc1
InChIInChI=1S/C30H42N2O5/c1-3-4-5-6-10-21-36-27-16-12-25(13-17-27)31-32-26-14-18-28(19-15-26)37-29(33)11-8-7-9-20-34-22-30(2)23-35-24-30/h12-19H,3-11,20-24H2,1-2H3/b32-31+
InChIKeyKKCYVGPMDFYBGP-QNEJGDQOSA-N
MW510.68 g/mol
LogP7.97
Rot. Bonds18

About [4-[(4-heptoxyphenyl)diazenyl]phenyl] 6-[(3-methyloxetan-3-yl)methoxy]hexanoate

[4-[(4-heptoxyphenyl)diazenyl]phenyl] 6-[(3-methyloxetan-3-yl)methoxy]hexanoate (PubChem CID 101089381) has the molecular formula C30H42N2O5 and a molecular weight of 510.68 g/mol. Its IUPAC name is [4-[(4-heptoxyphenyl)diazenyl]phenyl] 6-[(3-methyloxetan-3-yl)methoxy]hexanoate.

Molecular Properties

Compound Name[4-[(4-heptoxyphenyl)diazenyl]phenyl] 6-[(3-methyloxetan-3-yl)methoxy]hexanoate
PubChem CID101089381
Molecular FormulaC30H42N2O5
Molecular Weight510.68 g/mol
Exact Mass510.31
IUPAC Name[4-[(4-heptoxyphenyl)diazenyl]phenyl] 6-[(3-methyloxetan-3-yl)methoxy]hexanoate
SMILESCCCCCCCOc1ccc(/N=N/c2ccc(OC(=O)CCCCCOCC3(C)COC3)cc2)cc1
InChIInChI=1S/C30H42N2O5/c1-3-4-5-6-10-21-36-27-16-12-25(13-17-27)31-32-26-14-18-28(19-15-26)37-29(33)11-8-7-9-20-34-22-30(2)23-35-24-30/h12-19H,3-11,20-24H2,1-2H3/b32-31+
InChIKeyKKCYVGPMDFYBGP-QNEJGDQOSA-N
XLogP7.97
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 57.97
H-Bond Donors ≤ 50
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-[(4-hexoxyphenyl)diazenyl]phenyl] 6-[(3-methyloxetan-3-yl)methoxy]hexanoate
CID 101089380
(4-butoxyphenyl)-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]diazene
CID 101120379
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
[7-oxo-4-[(4-pentoxyphenyl)diazenyl]cyclohepta-1,3,5-trien-1-yl] decanoate
CID 101221648
[4-[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]phenyl]phenyl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate
CID 132609961
[4-[(4-butoxyphenyl)diazenyl]phenyl] 3-bromopropanoate
CID 71443458
N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]acetamide
CID 86202865
[4-[(4-acetylphenyl)diazenyl]phenyl] octanoate
CID 71374793
[9-methyl-7-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-nonoxybenzoate
CID 58586889
[4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate
CID 59767499

Frequently Asked Questions

What is the IUPAC name of [4-[(4-heptoxyphenyl)diazenyl]phenyl] 6-[(3-methyloxetan-3-yl)methoxy]hexanoate?
The IUPAC name of [4-[(4-heptoxyphenyl)diazenyl]phenyl] 6-[(3-methyloxetan-3-yl)methoxy]hexanoate (CID 101089381) is [4-[(4-heptoxyphenyl)diazenyl]phenyl] 6-[(3-methyloxetan-3-yl)methoxy]hexanoate.
What is the SMILES notation for [4-[(4-heptoxyphenyl)diazenyl]phenyl] 6-[(3-methyloxetan-3-yl)methoxy]hexanoate?
The canonical SMILES for [4-[(4-heptoxyphenyl)diazenyl]phenyl] 6-[(3-methyloxetan-3-yl)methoxy]hexanoate is CCCCCCCOc1ccc(/N=N/c2ccc(OC(=O)CCCCCOCC3(C)COC3)cc2)cc1.
What is the InChIKey of [4-[(4-heptoxyphenyl)diazenyl]phenyl] 6-[(3-methyloxetan-3-yl)methoxy]hexanoate?
The InChIKey is KKCYVGPMDFYBGP-QNEJGDQOSA-N. The full InChI is InChI=1S/C30H42N2O5/c1-3-4-5-6-10-21-36-27-16-12-25(13-17-27)31-32-26-14-18-28(19-15-26)37-29(33)11-8-7-9-20-34-22-30(2)23-35-24-30/h12-19H,3-11,20-24H2,1-2H3/b32-31+.
What are the key properties of [4-[(4-heptoxyphenyl)diazenyl]phenyl] 6-[(3-methyloxetan-3-yl)methoxy]hexanoate?
[4-[(4-heptoxyphenyl)diazenyl]phenyl] 6-[(3-methyloxetan-3-yl)methoxy]hexanoate has a molecular weight of 510.68 g/mol, XLogP of 7.97, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-heptoxyphenyl)diazenyl]phenyl] 6-[(3-methyloxetan-3-yl)methoxy]hexanoate is sourced from PubChem (CID 101089381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).