2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid

C28H29N5O3 — CID 86305917

IUPAC2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccccc1C(=O)NCCCCCCCn1cc(-c2cccnc2)nn1
InChIInChI=1S/C28H29N5O3/c34-27(24-14-6-4-12-22(24)23-13-5-7-15-25(23)28(35)36)30-17-8-2-1-3-9-18-33-20-26(31-32-33)21-11-10-16-29-19-21/h4-7,10-16,19-20H,1-3,8-9,17-18H2,(H,30,34)(H,35,36)
InChIKeyPUVQXWDISSVRJN-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.09
Rot. Bonds12

About 2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid

2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid (PubChem CID 86305917) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
PubChem CID86305917
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccccc1C(=O)NCCCCCCCn1cc(-c2cccnc2)nn1
InChIInChI=1S/C28H29N5O3/c34-27(24-14-6-4-12-22(24)23-13-5-7-15-25(23)28(35)36)30-17-8-2-1-3-9-18-33-20-26(31-32-33)21-11-10-16-29-19-21/h4-7,10-16,19-20H,1-3,8-9,17-18H2,(H,30,34)(H,35,36)
InChIKeyPUVQXWDISSVRJN-UHFFFAOYSA-N
XLogP5.09
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid (CID 86305917) is 2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccccc1C(=O)NCCCCCCCn1cc(-c2cccnc2)nn1.
What is the InChIKey of 2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid?
The InChIKey is PUVQXWDISSVRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c34-27(24-14-6-4-12-22(24)23-13-5-7-15-25(23)28(35)36)30-17-8-2-1-3-9-18-33-20-26(31-32-33)21-11-10-16-29-19-21/h4-7,10-16,19-20H,1-3,8-9,17-18H2,(H,30,34)(H,35,36).
What are the key properties of 2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid?
2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid has a molecular weight of 483.57 g/mol, XLogP of 5.09, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 86305917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).