[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 3-fluoro-4-heptoxybenzoate

C34H42F2N2O4 — CID 100973030

IUPAC[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 3-fluoro-4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OC(C)CCCCCC)c(F)c3)cc2)cc1F
InChIInChI=1S/C34H42F2N2O4/c1-4-6-8-10-12-22-40-32-20-14-26(23-30(32)35)34(39)42-29-18-15-27(16-19-29)37-38-28-17-21-33(31(36)24-28)41-25(3)13-11-9-7-5-2/h14-21,23-25H,4-13,22H2,1-3H3/b38-37+
InChIKeyXFJYKAIKCSPPAG-HEFFKOSUSA-N
MW580.72 g/mol
LogP10.69
Rot. Bonds18

About [4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 3-fluoro-4-heptoxybenzoate

[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 3-fluoro-4-heptoxybenzoate (PubChem CID 100973030) has the molecular formula C34H42F2N2O4 and a molecular weight of 580.72 g/mol. Its IUPAC name is [4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 3-fluoro-4-heptoxybenzoate.

Molecular Properties

Compound Name[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 3-fluoro-4-heptoxybenzoate
PubChem CID100973030
Molecular FormulaC34H42F2N2O4
Molecular Weight580.72 g/mol
Exact Mass580.31
IUPAC Name[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 3-fluoro-4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OC(C)CCCCCC)c(F)c3)cc2)cc1F
InChIInChI=1S/C34H42F2N2O4/c1-4-6-8-10-12-22-40-32-20-14-26(23-30(32)35)34(39)42-29-18-15-27(16-19-29)37-38-28-17-21-33(31(36)24-28)41-25(3)13-11-9-7-5-2/h14-21,23-25H,4-13,22H2,1-3H3/b38-37+
InChIKeyXFJYKAIKCSPPAG-HEFFKOSUSA-N
XLogP10.69
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 510.69
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

[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 4-heptoxybenzoate
CID 100973031
[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
CID 14401098
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 101087996
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate
CID 101087991
[(2S)-octan-2-yl] 4-[4-[(3-fluoro-4-heptoxyphenyl)diazenyl]phenyl]benzoate
CID 139745365
[4-[2-(4-nonan-2-yloxycarbonylphenyl)ethynyl]phenyl] 3-fluoro-4-octadecoxybenzoate
CID 101009474
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
[4-[4-(5-prop-2-enoxypentyl)phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate
CID 101399526
[4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate
CID 102123033
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386436
[4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102090337

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 3-fluoro-4-heptoxybenzoate?
The IUPAC name of [4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 3-fluoro-4-heptoxybenzoate (CID 100973030) is [4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 3-fluoro-4-heptoxybenzoate.
What is the SMILES notation for [4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 3-fluoro-4-heptoxybenzoate?
The canonical SMILES for [4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 3-fluoro-4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OC(C)CCCCCC)c(F)c3)cc2)cc1F.
What is the InChIKey of [4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 3-fluoro-4-heptoxybenzoate?
The InChIKey is XFJYKAIKCSPPAG-HEFFKOSUSA-N. The full InChI is InChI=1S/C34H42F2N2O4/c1-4-6-8-10-12-22-40-32-20-14-26(23-30(32)35)34(39)42-29-18-15-27(16-19-29)37-38-28-17-21-33(31(36)24-28)41-25(3)13-11-9-7-5-2/h14-21,23-25H,4-13,22H2,1-3H3/b38-37+.
What are the key properties of [4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 3-fluoro-4-heptoxybenzoate?
[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 3-fluoro-4-heptoxybenzoate has a molecular weight of 580.72 g/mol, XLogP of 10.69, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 3-fluoro-4-heptoxybenzoate is sourced from PubChem (CID 100973030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).