(2-phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate

C26H26N4O2 — CID 45483914

IUPAC(2-phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate
SMILESO=C(CCCCCCn1cc(-c2cccnc2)nn1)Oc1ccccc1-c1ccccc1
InChIInChI=1S/C26H26N4O2/c31-26(32-25-15-8-7-14-23(25)21-11-4-3-5-12-21)16-6-1-2-9-18-30-20-24(28-29-30)22-13-10-17-27-19-22/h3-5,7-8,10-15,17,19-20H,1-2,6,9,16,18H2
InChIKeyNDUBKCICRWWWIY-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.56
Rot. Bonds10

About (2-phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate

(2-phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate (PubChem CID 45483914) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is (2-phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate.

Molecular Properties

Compound Name(2-phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate
PubChem CID45483914
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name(2-phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate
SMILESO=C(CCCCCCn1cc(-c2cccnc2)nn1)Oc1ccccc1-c1ccccc1
InChIInChI=1S/C26H26N4O2/c31-26(32-25-15-8-7-14-23(25)21-11-4-3-5-12-21)16-6-1-2-9-18-30-20-24(28-29-30)22-13-10-17-27-19-22/h3-5,7-8,10-15,17,19-20H,1-2,6,9,16,18H2
InChIKeyNDUBKCICRWWWIY-UHFFFAOYSA-N
XLogP5.56
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate?
The IUPAC name of (2-phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate (CID 45483914) is (2-phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate.
What is the SMILES notation for (2-phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate?
The canonical SMILES for (2-phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate is O=C(CCCCCCn1cc(-c2cccnc2)nn1)Oc1ccccc1-c1ccccc1.
What is the InChIKey of (2-phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate?
The InChIKey is NDUBKCICRWWWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c31-26(32-25-15-8-7-14-23(25)21-11-4-3-5-12-21)16-6-1-2-9-18-30-20-24(28-29-30)22-13-10-17-27-19-22/h3-5,7-8,10-15,17,19-20H,1-2,6,9,16,18H2.
What are the key properties of (2-phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate?
(2-phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate has a molecular weight of 426.52 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate is sourced from PubChem (CID 45483914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).