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

C43H43N3O5 — CID 132610085

IUPAC[4-[4-[1-(4-decoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate
SMILESCCCCCCCCCCOc1ccc(-n2cc(-c3ccc(C(=O)Oc4ccc(OC(=O)c5ccc(C6C=CC=C6)cc5)cc4)cc3)nn2)cc1
InChIInChI=1S/C43H43N3O5/c1-2-3-4-5-6-7-8-11-30-49-38-24-22-37(23-25-38)46-31-41(44-45-46)34-16-20-36(21-17-34)43(48)51-40-28-26-39(27-29-40)50-42(47)35-18-14-33(15-19-35)32-12-9-10-13-32/h9-10,12-29,31-32H,2-8,11,30H2,1H3
InChIKeyYHOUXEXOSKVSSW-UHFFFAOYSA-N
MW681.83 g/mol
LogP10.10
Rot. Bonds17

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

[4-[4-[1-(4-decoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate (PubChem CID 132610085) has the molecular formula C43H43N3O5 and a molecular weight of 681.83 g/mol. Its IUPAC name is [4-[4-[1-(4-decoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate.

Molecular Properties

Compound Name[4-[4-[1-(4-decoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate
PubChem CID132610085
Molecular FormulaC43H43N3O5
Molecular Weight681.83 g/mol
Exact Mass681.32
IUPAC Name[4-[4-[1-(4-decoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate
SMILESCCCCCCCCCCOc1ccc(-n2cc(-c3ccc(C(=O)Oc4ccc(OC(=O)c5ccc(C6C=CC=C6)cc5)cc4)cc3)nn2)cc1
InChIInChI=1S/C43H43N3O5/c1-2-3-4-5-6-7-8-11-30-49-38-24-22-37(23-25-38)46-31-41(44-45-46)34-16-20-36(21-17-34)43(48)51-40-28-26-39(27-29-40)50-42(47)35-18-14-33(15-19-35)32-12-9-10-13-32/h9-10,12-29,31-32H,2-8,11,30H2,1H3
InChIKeyYHOUXEXOSKVSSW-UHFFFAOYSA-N
XLogP10.10
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.83
LogP ≤ 510.10
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-[5-bromo-1-(4-dodecoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate
CID 132610088
[4-[4-[6-[4-[4-(4-nonoxybenzoyl)oxybenzoyl]oxyphenyl]-2-pyridinyl]phenoxy]carbonylphenyl] 4-nonoxybenzoate
CID 100960851
[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-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
2,4,6-tris[1-(4-decoxyphenyl)triazol-4-yl]-1,3,5-triazine
CID 101498920
[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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[1-(4-decoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate?
The IUPAC name of [4-[4-[1-(4-decoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate (CID 132610085) is [4-[4-[1-(4-decoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate.
What is the SMILES notation for [4-[4-[1-(4-decoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate?
The canonical SMILES for [4-[4-[1-(4-decoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate is CCCCCCCCCCOc1ccc(-n2cc(-c3ccc(C(=O)Oc4ccc(OC(=O)c5ccc(C6C=CC=C6)cc5)cc4)cc3)nn2)cc1.
What is the InChIKey of [4-[4-[1-(4-decoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate?
The InChIKey is YHOUXEXOSKVSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43N3O5/c1-2-3-4-5-6-7-8-11-30-49-38-24-22-37(23-25-38)46-31-41(44-45-46)34-16-20-36(21-17-34)43(48)51-40-28-26-39(27-29-40)50-42(47)35-18-14-33(15-19-35)32-12-9-10-13-32/h9-10,12-29,31-32H,2-8,11,30H2,1H3.
What are the key properties of [4-[4-[1-(4-decoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate?
[4-[4-[1-(4-decoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate has a molecular weight of 681.83 g/mol, XLogP of 10.10, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1-(4-decoxyphenyl)triazol-4-yl]benzoyl]oxyphenyl] 4-cyclopenta-2,4-dien-1-ylbenzoate is sourced from PubChem (CID 132610085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).