[4-[4-[5-bromo-1-(4-dodecoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate

C45H46BrN3O5 — CID 132610088

IUPAC[4-[4-[5-bromo-1-(4-dodecoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate
SMILESCCCCCCCCCCCCOc1ccc(-n2nnc(-c3ccc(C(=O)Oc4ccc(OC(=O)c5ccc(C6C=CC=C6)cc5)cc4)cc3)c2Br)cc1
InChIInChI=1S/C45H46BrN3O5/c1-2-3-4-5-6-7-8-9-10-13-32-52-39-26-24-38(25-27-39)49-43(46)42(47-48-49)35-18-22-37(23-19-35)45(51)54-41-30-28-40(29-31-41)53-44(50)36-20-16-34(17-21-36)33-14-11-12-15-33/h11-12,14-31,33H,2-10,13,32H2,1H3
InChIKeyHUOJMGYOBPYERY-UHFFFAOYSA-N
MW788.78 g/mol
LogP11.64
Rot. Bonds19

About [4-[4-[5-bromo-1-(4-dodecoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate

[4-[4-[5-bromo-1-(4-dodecoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate (PubChem CID 132610088) has the molecular formula C45H46BrN3O5 and a molecular weight of 788.78 g/mol. Its IUPAC name is [4-[4-[5-bromo-1-(4-dodecoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate.

Molecular Properties

Compound Name[4-[4-[5-bromo-1-(4-dodecoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate
PubChem CID132610088
Molecular FormulaC45H46BrN3O5
Molecular Weight788.78 g/mol
Exact Mass787.26
IUPAC Name[4-[4-[5-bromo-1-(4-dodecoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate
SMILESCCCCCCCCCCCCOc1ccc(-n2nnc(-c3ccc(C(=O)Oc4ccc(OC(=O)c5ccc(C6C=CC=C6)cc5)cc4)cc3)c2Br)cc1
InChIInChI=1S/C45H46BrN3O5/c1-2-3-4-5-6-7-8-9-10-13-32-52-39-26-24-38(25-27-39)49-43(46)42(47-48-49)35-18-22-37(23-19-35)45(51)54-41-30-28-40(29-31-41)53-44(50)36-20-16-34(17-21-36)33-14-11-12-15-33/h11-12,14-31,33H,2-10,13,32H2,1H3
InChIKeyHUOJMGYOBPYERY-UHFFFAOYSA-N
XLogP11.64
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.78
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[1-(4-decoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate
CID 132610085
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(2-decyltetrazol-5-yl)phenyl] 4-decoxybenzoate
CID 102108808
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902

Frequently Asked Questions

What is the IUPAC name of [4-[4-[5-bromo-1-(4-dodecoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate?
The IUPAC name of [4-[4-[5-bromo-1-(4-dodecoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate (CID 132610088) is [4-[4-[5-bromo-1-(4-dodecoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate.
What is the SMILES notation for [4-[4-[5-bromo-1-(4-dodecoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate?
The canonical SMILES for [4-[4-[5-bromo-1-(4-dodecoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate is CCCCCCCCCCCCOc1ccc(-n2nnc(-c3ccc(C(=O)Oc4ccc(OC(=O)c5ccc(C6C=CC=C6)cc5)cc4)cc3)c2Br)cc1.
What is the InChIKey of [4-[4-[5-bromo-1-(4-dodecoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate?
The InChIKey is HUOJMGYOBPYERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46BrN3O5/c1-2-3-4-5-6-7-8-9-10-13-32-52-39-26-24-38(25-27-39)49-43(46)42(47-48-49)35-18-22-37(23-19-35)45(51)54-41-30-28-40(29-31-41)53-44(50)36-20-16-34(17-21-36)33-14-11-12-15-33/h11-12,14-31,33H,2-10,13,32H2,1H3.
What are the key properties of [4-[4-[5-bromo-1-(4-dodecoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate?
[4-[4-[5-bromo-1-(4-dodecoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate has a molecular weight of 788.78 g/mol, XLogP of 11.64, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[5-bromo-1-(4-dodecoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate is sourced from PubChem (CID 132610088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).