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

C34H43FN2O4 — CID 100973031

IUPAC[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OC(C)CCCCCC)c(F)c3)cc2)cc1
InChIInChI=1S/C34H43FN2O4/c1-4-6-8-10-12-24-39-30-19-14-27(15-20-30)34(38)41-31-21-16-28(17-22-31)36-37-29-18-23-33(32(35)25-29)40-26(3)13-11-9-7-5-2/h14-23,25-26H,4-13,24H2,1-3H3/b37-36+
InChIKeyKDUDVHQBXBYUKM-BSRQYYOTSA-N
MW562.73 g/mol
LogP10.55
Rot. Bonds18

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

[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 4-heptoxybenzoate (PubChem CID 100973031) has the molecular formula C34H43FN2O4 and a molecular weight of 562.73 g/mol. Its IUPAC name is [4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 4-heptoxybenzoate.

Molecular Properties

Compound Name[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 4-heptoxybenzoate
PubChem CID100973031
Molecular FormulaC34H43FN2O4
Molecular Weight562.73 g/mol
Exact Mass562.32
IUPAC Name[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OC(C)CCCCCC)c(F)c3)cc2)cc1
InChIInChI=1S/C34H43FN2O4/c1-4-6-8-10-12-24-39-30-19-14-27(15-20-30)34(38)41-31-21-16-28(17-22-31)36-37-29-18-23-33(32(35)25-29)40-26(3)13-11-9-7-5-2/h14-23,25-26H,4-13,24H2,1-3H3/b37-36+
InChIKeyKDUDVHQBXBYUKM-BSRQYYOTSA-N
XLogP10.55
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 510.55
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] 3-fluoro-4-heptoxybenzoate
CID 100973030
[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
CID 14401098
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate
CID 139745345
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
[2-fluoro-4-[(2-fluorophenyl)diazenyl]phenyl] 4-[(4-decoxyphenyl)diazenyl]benzoate
CID 132552787
[(2S)-octan-2-yl] 4-[4-[(3-fluoro-4-heptoxyphenyl)diazenyl]phenyl]benzoate
CID 139745365
[4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192631
octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate
CID 101348960
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
[4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate
CID 102123033

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 4-heptoxybenzoate?
The IUPAC name of [4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 4-heptoxybenzoate (CID 100973031) is [4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 4-heptoxybenzoate.
What is the SMILES notation for [4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 4-heptoxybenzoate?
The canonical SMILES for [4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OC(C)CCCCCC)c(F)c3)cc2)cc1.
What is the InChIKey of [4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 4-heptoxybenzoate?
The InChIKey is KDUDVHQBXBYUKM-BSRQYYOTSA-N. The full InChI is InChI=1S/C34H43FN2O4/c1-4-6-8-10-12-24-39-30-19-14-27(15-20-30)34(38)41-31-21-16-28(17-22-31)36-37-29-18-23-33(32(35)25-29)40-26(3)13-11-9-7-5-2/h14-23,25-26H,4-13,24H2,1-3H3/b37-36+.
What are the key properties of [4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 4-heptoxybenzoate?
[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 4-heptoxybenzoate has a molecular weight of 562.73 g/mol, XLogP of 10.55, 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] 4-heptoxybenzoate is sourced from PubChem (CID 100973031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).