(1-bromonaphthalen-2-yl) 4-(5-propyl-2-pyridinyl)benzoate

C25H20BrNO2 — CID 23732375

IUPAC(1-bromonaphthalen-2-yl) 4-(5-propyl-2-pyridinyl)benzoate
SMILESCCCc1ccc(-c2ccc(C(=O)Oc3ccc4ccccc4c3Br)cc2)nc1
InChIInChI=1S/C25H20BrNO2/c1-2-5-17-8-14-22(27-16-17)19-9-11-20(12-10-19)25(28)29-23-15-13-18-6-3-4-7-21(18)24(23)26/h3-4,6-16H,2,5H2,1H3
InChIKeyUTQYOIHQJMUVAE-UHFFFAOYSA-N
MW446.34 g/mol
LogP6.84
Rot. Bonds5

About (1-bromonaphthalen-2-yl) 4-(5-propyl-2-pyridinyl)benzoate

(1-bromonaphthalen-2-yl) 4-(5-propyl-2-pyridinyl)benzoate (PubChem CID 23732375) has the molecular formula C25H20BrNO2 and a molecular weight of 446.34 g/mol. Its IUPAC name is (1-bromonaphthalen-2-yl) 4-(5-propyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name(1-bromonaphthalen-2-yl) 4-(5-propyl-2-pyridinyl)benzoate
PubChem CID23732375
Molecular FormulaC25H20BrNO2
Molecular Weight446.34 g/mol
Exact Mass445.07
IUPAC Name(1-bromonaphthalen-2-yl) 4-(5-propyl-2-pyridinyl)benzoate
SMILESCCCc1ccc(-c2ccc(C(=O)Oc3ccc4ccccc4c3Br)cc2)nc1
InChIInChI=1S/C25H20BrNO2/c1-2-5-17-8-14-22(27-16-17)19-9-11-20(12-10-19)25(28)29-23-15-13-18-6-3-4-7-21(18)24(23)26/h3-4,6-16H,2,5H2,1H3
InChIKeyUTQYOIHQJMUVAE-UHFFFAOYSA-N
XLogP6.84
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.34
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-bromonaphthalen-2-yl) 4-(5-propyl-2-pyridinyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-fluoro-4-propylphenyl) 4-(5-propyl-2-pyridinyl)benzoate
CID 54381935
[4-(5-propyl-2-pyridinyl)phenyl] 4-butoxybenzoate
CID 5027544
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
(1-bromonaphthalen-2-yl) 3-iodo-4-methoxybenzoate
CID 23010939
(1-bromonaphthalen-2-yl) 3-iodo-4-methylbenzoate
CID 23011125
(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
CID 3941516
(1-bromonaphthalen-2-yl) 3-bromo-4-propan-2-yloxybenzoate
CID 23012982
(1-bromonaphthalen-2-yl) 3-ethoxybenzoate
CID 23012410
[4-(5-propyl-2-pyridinyl)phenyl] 3-nitrobenzoate
CID 3992910
2-(4-propylphenyl)-5-[2-(4-propylphenyl)ethyl]pyridine
CID 19842005
phenyl-[4-[6-(4-propylphenyl)-3-pyridinyl]phenyl]methanone
CID 59538560
(1-bromonaphthalen-2-yl) 2,3-diphenylquinoxaline-6-carboxylate
CID 5262002

Frequently Asked Questions

What is the IUPAC name of (1-bromonaphthalen-2-yl) 4-(5-propyl-2-pyridinyl)benzoate?
The IUPAC name of (1-bromonaphthalen-2-yl) 4-(5-propyl-2-pyridinyl)benzoate (CID 23732375) is (1-bromonaphthalen-2-yl) 4-(5-propyl-2-pyridinyl)benzoate.
What is the SMILES notation for (1-bromonaphthalen-2-yl) 4-(5-propyl-2-pyridinyl)benzoate?
The canonical SMILES for (1-bromonaphthalen-2-yl) 4-(5-propyl-2-pyridinyl)benzoate is CCCc1ccc(-c2ccc(C(=O)Oc3ccc4ccccc4c3Br)cc2)nc1.
What is the InChIKey of (1-bromonaphthalen-2-yl) 4-(5-propyl-2-pyridinyl)benzoate?
The InChIKey is UTQYOIHQJMUVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrNO2/c1-2-5-17-8-14-22(27-16-17)19-9-11-20(12-10-19)25(28)29-23-15-13-18-6-3-4-7-21(18)24(23)26/h3-4,6-16H,2,5H2,1H3.
What are the key properties of (1-bromonaphthalen-2-yl) 4-(5-propyl-2-pyridinyl)benzoate?
(1-bromonaphthalen-2-yl) 4-(5-propyl-2-pyridinyl)benzoate has a molecular weight of 446.34 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromonaphthalen-2-yl) 4-(5-propyl-2-pyridinyl)benzoate is sourced from PubChem (CID 23732375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).