[4-[(4-fluorophenyl)diazenyl]naphthalen-1-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate

C33H31FN2O5 — CID 155899398

IUPAC[4-[(4-fluorophenyl)diazenyl]naphthalen-1-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(F)cc3)c3ccccc23)cc1
InChIInChI=1S/C33H31FN2O5/c1-23(2)32(37)40-22-8-4-3-7-21-39-27-17-11-24(12-18-27)33(38)41-31-20-19-30(28-9-5-6-10-29(28)31)36-35-26-15-13-25(34)14-16-26/h5-6,9-20H,1,3-4,7-8,21-22H2,2H3/b36-35+
InChIKeyJJYJVGDMTJURCO-ULDVOPSXSA-N
MW554.62 g/mol
LogP8.67
Rot. Bonds13

About [4-[(4-fluorophenyl)diazenyl]naphthalen-1-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate

[4-[(4-fluorophenyl)diazenyl]naphthalen-1-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate (PubChem CID 155899398) has the molecular formula C33H31FN2O5 and a molecular weight of 554.62 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)diazenyl]naphthalen-1-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)diazenyl]naphthalen-1-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
PubChem CID155899398
Molecular FormulaC33H31FN2O5
Molecular Weight554.62 g/mol
Exact Mass554.22
IUPAC Name[4-[(4-fluorophenyl)diazenyl]naphthalen-1-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(F)cc3)c3ccccc23)cc1
InChIInChI=1S/C33H31FN2O5/c1-23(2)32(37)40-22-8-4-3-7-21-39-27-17-11-24(12-18-27)33(38)41-31-20-19-30(28-9-5-6-10-29(28)31)36-35-26-15-13-25(34)14-16-26/h5-6,9-20H,1,3-4,7-8,21-22H2,2H3/b36-35+
InChIKeyJJYJVGDMTJURCO-ULDVOPSXSA-N
XLogP8.67
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 58.67
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate
CID 132573524
(4-methylnaphthalen-1-yl) 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 58693221
(4-butoxyphenyl) 4-[[4-[[4-[2-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-2-oxoethyl]phenyl]methylamino]naphthalen-1-yl]diazenyl]benzoate
CID 58693228
[4-[[[4-[(4-aminonaphthalen-1-yl)diazenyl]naphthalen-1-yl]amino]methyl]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 118439191
[2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate
CID 162261446
[2,3,5,6-tetrafluoro-4-[4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate
CID 162105577
[2,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate
CID 159593247
[2,3,5,6-tetrafluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 159742028
[3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 157155566
pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate
CID 102100257
[3-fluoro-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 161330090
[3,5-difluoro-4-[4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoyl]oxyphenyl] 4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoate
CID 157350087

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)diazenyl]naphthalen-1-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
The IUPAC name of [4-[(4-fluorophenyl)diazenyl]naphthalen-1-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate (CID 155899398) is [4-[(4-fluorophenyl)diazenyl]naphthalen-1-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate.
What is the SMILES notation for [4-[(4-fluorophenyl)diazenyl]naphthalen-1-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
The canonical SMILES for [4-[(4-fluorophenyl)diazenyl]naphthalen-1-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate is C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(F)cc3)c3ccccc23)cc1.
What is the InChIKey of [4-[(4-fluorophenyl)diazenyl]naphthalen-1-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
The InChIKey is JJYJVGDMTJURCO-ULDVOPSXSA-N. The full InChI is InChI=1S/C33H31FN2O5/c1-23(2)32(37)40-22-8-4-3-7-21-39-27-17-11-24(12-18-27)33(38)41-31-20-19-30(28-9-5-6-10-29(28)31)36-35-26-15-13-25(34)14-16-26/h5-6,9-20H,1,3-4,7-8,21-22H2,2H3/b36-35+.
What are the key properties of [4-[(4-fluorophenyl)diazenyl]naphthalen-1-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
[4-[(4-fluorophenyl)diazenyl]naphthalen-1-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate has a molecular weight of 554.62 g/mol, XLogP of 8.67, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)diazenyl]naphthalen-1-yl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate is sourced from PubChem (CID 155899398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).