(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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Related Compounds

2-Methoxy-5-[4-[[4-(4-methylphenyl)triazol-1-yl]methyl]phenyl]pyridine
CID 155520839
3-(1-(4-(2-([1,1'-biphenyl]-2-yloxy)ethyl)benzyl)-1H-1,2,3-triazol-4-yl)pyridine
CID 86305277
3-[1-[2-[4-[(2-Phenylphenoxy)methyl]phenyl]ethyl]triazol-4-yl]pyridine
CID 86305278
3-[1-[4-[3-(2-Phenylphenoxy)propyl]phenyl]triazol-4-yl]pyridine
CID 86305328
3-[1-[8-(2-Phenylphenoxy)octyl]triazol-4-yl]pyridine
CID 86305868
3-[1-[7-(2-Phenylphenoxy)heptyl]triazol-4-yl]pyridine
CID 86305869
3-[1-[6-(2-Phenylphenoxy)hexyl]triazol-4-yl]pyridine
CID 86305870
6-[2-(1-Hydroxycyclohexyl)ethynyl]-3-(4-pyridin-2-yltriazol-1-yl)chromen-2-one
CID 44142611
N-(2-phenoxyphenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide
CID 44819875
N-(2-phenoxyphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
CID 44819876
N-(2-phenoxyphenyl)-9-(4-pyridin-3-yltriazol-1-yl)nonanamide
CID 44819877
2-Methoxy-5-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]pyridine
CID 155534355

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).