[3-chloro-4-[(4-fluorophenyl)diazenyl]phenyl] 4-octoxybenzoate

C27H28ClFN2O3 — CID 102345235

IUPAC[3-chloro-4-[(4-fluorophenyl)diazenyl]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(F)cc3)c(Cl)c2)cc1
InChIInChI=1S/C27H28ClFN2O3/c1-2-3-4-5-6-7-18-33-23-14-8-20(9-15-23)27(32)34-24-16-17-26(25(28)19-24)31-30-22-12-10-21(29)11-13-22/h8-17,19H,2-7,18H2,1H3/b31-30+
InChIKeyAFXFQGBFWRGNGK-NVQSTNCTSA-N
MW482.98 g/mol
LogP8.85
Rot. Bonds12

About [3-chloro-4-[(4-fluorophenyl)diazenyl]phenyl] 4-octoxybenzoate

[3-chloro-4-[(4-fluorophenyl)diazenyl]phenyl] 4-octoxybenzoate (PubChem CID 102345235) has the molecular formula C27H28ClFN2O3 and a molecular weight of 482.98 g/mol. Its IUPAC name is [3-chloro-4-[(4-fluorophenyl)diazenyl]phenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[3-chloro-4-[(4-fluorophenyl)diazenyl]phenyl] 4-octoxybenzoate
PubChem CID102345235
Molecular FormulaC27H28ClFN2O3
Molecular Weight482.98 g/mol
Exact Mass482.18
IUPAC Name[3-chloro-4-[(4-fluorophenyl)diazenyl]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(F)cc3)c(Cl)c2)cc1
InChIInChI=1S/C27H28ClFN2O3/c1-2-3-4-5-6-7-18-33-23-14-8-20(9-15-23)27(32)34-24-16-17-26(25(28)19-24)31-30-22-12-10-21(29)11-13-22/h8-17,19H,2-7,18H2,1H3/b31-30+
InChIKeyAFXFQGBFWRGNGK-NVQSTNCTSA-N
XLogP8.85
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.98
LogP ≤ 58.85
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate
CID 102521128
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
[4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 102113240
[3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101111452
[4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate
CID 102055157
[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
CID 102582644
[2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate
CID 101088132
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400
4-O-[4-chloro-3-[4-(4-tetradecoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-tetradecoxyphenyl) benzene-1,4-dicarboxylate
CID 102185339
(3-bromophenyl) 4-[(4-hexoxyphenyl)diazenyl]benzoate
CID 122213967
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762
[3-[4-[5-(4-decoxybenzoyl)oxy-2-[(4-nitrophenyl)diazenyl]phenoxy]butoxy]-4-[(4-nitrophenyl)diazenyl]phenyl] 4-decoxybenzoate
CID 102582532

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(4-fluorophenyl)diazenyl]phenyl] 4-octoxybenzoate?
The IUPAC name of [3-chloro-4-[(4-fluorophenyl)diazenyl]phenyl] 4-octoxybenzoate (CID 102345235) is [3-chloro-4-[(4-fluorophenyl)diazenyl]phenyl] 4-octoxybenzoate.
What is the SMILES notation for [3-chloro-4-[(4-fluorophenyl)diazenyl]phenyl] 4-octoxybenzoate?
The canonical SMILES for [3-chloro-4-[(4-fluorophenyl)diazenyl]phenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(F)cc3)c(Cl)c2)cc1.
What is the InChIKey of [3-chloro-4-[(4-fluorophenyl)diazenyl]phenyl] 4-octoxybenzoate?
The InChIKey is AFXFQGBFWRGNGK-NVQSTNCTSA-N. The full InChI is InChI=1S/C27H28ClFN2O3/c1-2-3-4-5-6-7-18-33-23-14-8-20(9-15-23)27(32)34-24-16-17-26(25(28)19-24)31-30-22-12-10-21(29)11-13-22/h8-17,19H,2-7,18H2,1H3/b31-30+.
What are the key properties of [3-chloro-4-[(4-fluorophenyl)diazenyl]phenyl] 4-octoxybenzoate?
[3-chloro-4-[(4-fluorophenyl)diazenyl]phenyl] 4-octoxybenzoate has a molecular weight of 482.98 g/mol, XLogP of 8.85, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(4-fluorophenyl)diazenyl]phenyl] 4-octoxybenzoate is sourced from PubChem (CID 102345235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).