4-(3-bromophenyl)butan-1-ol;4-[3-(pyridine-3-carbonyl)phenyl]butanoic acid

C26H28BrNO4 — CID 70303331

IUPAC4-(3-bromophenyl)butan-1-ol;4-[3-(pyridine-3-carbonyl)phenyl]butanoic acid
SMILESO=C(O)CCCc1cccc(C(=O)c2cccnc2)c1.OCCCCc1cccc(Br)c1
InChIInChI=1S/C16H15NO3.C10H13BrO/c18-15(19)8-2-5-12-4-1-6-13(10-12)16(20)14-7-3-9-17-11-14;11-10-6-3-5-9(8-10)4-1-2-7-12/h1,3-4,6-7,9-11H,2,5,8H2,(H,18,19);3,5-6,8,12H,1-2,4,7H2
InChIKeyCOLTZVZXRHHKSV-UHFFFAOYSA-N
MW498.42 g/mol
LogP5.48
Rot. Bonds10

About 4-(3-bromophenyl)butan-1-ol;4-[3-(pyridine-3-carbonyl)phenyl]butanoic acid

4-(3-bromophenyl)butan-1-ol;4-[3-(pyridine-3-carbonyl)phenyl]butanoic acid (PubChem CID 70303331) has the molecular formula C26H28BrNO4 and a molecular weight of 498.42 g/mol. Its IUPAC name is 4-(3-bromophenyl)butan-1-ol;4-[3-(pyridine-3-carbonyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-(3-bromophenyl)butan-1-ol;4-[3-(pyridine-3-carbonyl)phenyl]butanoic acid
PubChem CID70303331
Molecular FormulaC26H28BrNO4
Molecular Weight498.42 g/mol
Exact Mass497.12
IUPAC Name4-(3-bromophenyl)butan-1-ol;4-[3-(pyridine-3-carbonyl)phenyl]butanoic acid
SMILESO=C(O)CCCc1cccc(C(=O)c2cccnc2)c1.OCCCCc1cccc(Br)c1
InChIInChI=1S/C16H15NO3.C10H13BrO/c18-15(19)8-2-5-12-4-1-6-13(10-12)16(20)14-7-3-9-17-11-14;11-10-6-3-5-9(8-10)4-1-2-7-12/h1,3-4,6-7,9-11H,2,5,8H2,(H,18,19);3,5-6,8,12H,1-2,4,7H2
InChIKeyCOLTZVZXRHHKSV-UHFFFAOYSA-N
XLogP5.48
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.42
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-bromophenyl)butan-1-ol;4-[3-(pyridine-3-carbonyl)phenyl]butanoic acid 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

4-[3-(pyridine-3-carbonyl)phenyl]butanoic acid
CID 18462017
(3-bromophenyl)-pyridin-3-ylmethanone
CID 12930026
5-[3-(pyridin-3-ylmethoxy)phenyl]pentanoic acid
CID 139922006
8-pyridin-3-yloctan-1-ol
CID 11830623
3-(3-bromophenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 127122248
4-(5-bromo-3-pyridinyl)butanoic acid
CID 104813709
ethane;4-pyridin-3-ylbutan-1-ol
CID 177219832
4-[3-(hydroxymethyl)phenyl]butanoic acid
CID 123133673
N-[[4-[3-(3-bromophenyl)propanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 108925744
1-phenyl-7-pyridin-3-ylheptan-4-one
CID 12701571
1-bromo-3-(6-phenylhexyl)benzene
CID 145197049
7-[3-(hydroxymethyl)phenyl]heptanoic acid
CID 174451541

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)butan-1-ol;4-[3-(pyridine-3-carbonyl)phenyl]butanoic acid?
The IUPAC name of 4-(3-bromophenyl)butan-1-ol;4-[3-(pyridine-3-carbonyl)phenyl]butanoic acid (CID 70303331) is 4-(3-bromophenyl)butan-1-ol;4-[3-(pyridine-3-carbonyl)phenyl]butanoic acid.
What is the SMILES notation for 4-(3-bromophenyl)butan-1-ol;4-[3-(pyridine-3-carbonyl)phenyl]butanoic acid?
The canonical SMILES for 4-(3-bromophenyl)butan-1-ol;4-[3-(pyridine-3-carbonyl)phenyl]butanoic acid is O=C(O)CCCc1cccc(C(=O)c2cccnc2)c1.OCCCCc1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)butan-1-ol;4-[3-(pyridine-3-carbonyl)phenyl]butanoic acid?
The InChIKey is COLTZVZXRHHKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3.C10H13BrO/c18-15(19)8-2-5-12-4-1-6-13(10-12)16(20)14-7-3-9-17-11-14;11-10-6-3-5-9(8-10)4-1-2-7-12/h1,3-4,6-7,9-11H,2,5,8H2,(H,18,19);3,5-6,8,12H,1-2,4,7H2.
What are the key properties of 4-(3-bromophenyl)butan-1-ol;4-[3-(pyridine-3-carbonyl)phenyl]butanoic acid?
4-(3-bromophenyl)butan-1-ol;4-[3-(pyridine-3-carbonyl)phenyl]butanoic acid has a molecular weight of 498.42 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)butan-1-ol;4-[3-(pyridine-3-carbonyl)phenyl]butanoic acid is sourced from PubChem (CID 70303331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).