butyl 4-[[4-(2-carbazol-9-ylethoxy)phenyl]diazenyl]benzoate

C31H29N3O3 — CID 15503762

IUPACbutyl 4-[[4-(2-carbazol-9-ylethoxy)phenyl]diazenyl]benzoate
SMILESCCCCOC(=O)c1ccc(/N=N/c2ccc(OCCn3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C31H29N3O3/c1-2-3-21-37-31(35)23-12-14-24(15-13-23)32-33-25-16-18-26(19-17-25)36-22-20-34-29-10-6-4-8-27(29)28-9-5-7-11-30(28)34/h4-19H,2-3,20-22H2,1H3/b33-32+
InChIKeyNUTKWYHZHHVAHN-ULIFNZDWSA-N
MW491.59 g/mol
LogP8.25
Rot. Bonds10

About butyl 4-[[4-(2-carbazol-9-ylethoxy)phenyl]diazenyl]benzoate

butyl 4-[[4-(2-carbazol-9-ylethoxy)phenyl]diazenyl]benzoate (PubChem CID 15503762) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is butyl 4-[[4-(2-carbazol-9-ylethoxy)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Namebutyl 4-[[4-(2-carbazol-9-ylethoxy)phenyl]diazenyl]benzoate
PubChem CID15503762
Molecular FormulaC31H29N3O3
Molecular Weight491.59 g/mol
Exact Mass491.22
IUPAC Namebutyl 4-[[4-(2-carbazol-9-ylethoxy)phenyl]diazenyl]benzoate
SMILESCCCCOC(=O)c1ccc(/N=N/c2ccc(OCCn3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C31H29N3O3/c1-2-3-21-37-31(35)23-12-14-24(15-13-23)32-33-25-16-18-26(19-17-25)36-22-20-34-29-10-6-4-8-27(29)28-9-5-7-11-30(28)34/h4-19H,2-3,20-22H2,1H3/b33-32+
InChIKeyNUTKWYHZHHVAHN-ULIFNZDWSA-N
XLogP8.25
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 58.25
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'}

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Related Compounds

4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
methyl 4-(4-carbazol-9-ylbutoxy)benzoate
CID 68934986
bis[6-[4-[(4-hexoxycarbonylphenyl)diazenyl]phenoxy]hexyl]-dimethylazanium
CID 101028822
4-O-(20-carbazol-9-ylicosyl) 1-O-methyl benzene-1,4-dicarboxylate
CID 101086038
pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate
CID 102100257
pent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate
CID 86244989
propyl 4-butoxybenzoate
CID 43389566
4-(4-carbazol-9-ylbutoxy)benzoic acid
CID 11631838
[2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate
CID 101088132
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762
bis(9-hexylcarbazol-2-yl) benzene-1,4-dicarboxylate
CID 175601220

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[4-(2-carbazol-9-ylethoxy)phenyl]diazenyl]benzoate?
The IUPAC name of butyl 4-[[4-(2-carbazol-9-ylethoxy)phenyl]diazenyl]benzoate (CID 15503762) is butyl 4-[[4-(2-carbazol-9-ylethoxy)phenyl]diazenyl]benzoate.
What is the SMILES notation for butyl 4-[[4-(2-carbazol-9-ylethoxy)phenyl]diazenyl]benzoate?
The canonical SMILES for butyl 4-[[4-(2-carbazol-9-ylethoxy)phenyl]diazenyl]benzoate is CCCCOC(=O)c1ccc(/N=N/c2ccc(OCCn3c4ccccc4c4ccccc43)cc2)cc1.
What is the InChIKey of butyl 4-[[4-(2-carbazol-9-ylethoxy)phenyl]diazenyl]benzoate?
The InChIKey is NUTKWYHZHHVAHN-ULIFNZDWSA-N. The full InChI is InChI=1S/C31H29N3O3/c1-2-3-21-37-31(35)23-12-14-24(15-13-23)32-33-25-16-18-26(19-17-25)36-22-20-34-29-10-6-4-8-27(29)28-9-5-7-11-30(28)34/h4-19H,2-3,20-22H2,1H3/b33-32+.
What are the key properties of butyl 4-[[4-(2-carbazol-9-ylethoxy)phenyl]diazenyl]benzoate?
butyl 4-[[4-(2-carbazol-9-ylethoxy)phenyl]diazenyl]benzoate has a molecular weight of 491.59 g/mol, XLogP of 8.25, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[4-(2-carbazol-9-ylethoxy)phenyl]diazenyl]benzoate is sourced from PubChem (CID 15503762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).