[4-[(1S)-1-(6-bromo-2-pyridinyl)pentoxy]-2-methylphenyl] butanoate

C21H26BrNO3 — CID 91239317

IUPAC[4-[(1S)-1-(6-bromo-2-pyridinyl)pentoxy]-2-methylphenyl] butanoate
SMILESCCCC[C@H](Oc1ccc(OC(=O)CCC)c(C)c1)c1cccc(Br)n1
InChIInChI=1S/C21H26BrNO3/c1-4-6-10-19(17-9-7-11-20(22)23-17)25-16-12-13-18(15(3)14-16)26-21(24)8-5-2/h7,9,11-14,19H,4-6,8,10H2,1-3H3/t19-/m0/s1
InChIKeyDSXHYMPJGBYLNF-IBGZPJMESA-N
MW420.35 g/mol
LogP6.17
Rot. Bonds9

About [4-[(1S)-1-(6-bromo-2-pyridinyl)pentoxy]-2-methylphenyl] butanoate

[4-[(1S)-1-(6-bromo-2-pyridinyl)pentoxy]-2-methylphenyl] butanoate (PubChem CID 91239317) has the molecular formula C21H26BrNO3 and a molecular weight of 420.35 g/mol. Its IUPAC name is [4-[(1S)-1-(6-bromo-2-pyridinyl)pentoxy]-2-methylphenyl] butanoate.

Molecular Properties

Compound Name[4-[(1S)-1-(6-bromo-2-pyridinyl)pentoxy]-2-methylphenyl] butanoate
PubChem CID91239317
Molecular FormulaC21H26BrNO3
Molecular Weight420.35 g/mol
Exact Mass419.11
IUPAC Name[4-[(1S)-1-(6-bromo-2-pyridinyl)pentoxy]-2-methylphenyl] butanoate
SMILESCCCC[C@H](Oc1ccc(OC(=O)CCC)c(C)c1)c1cccc(Br)n1
InChIInChI=1S/C21H26BrNO3/c1-4-6-10-19(17-9-7-11-20(22)23-17)25-16-12-13-18(15(3)14-16)26-21(24)8-5-2/h7,9,11-14,19H,4-6,8,10H2,1-3H3/t19-/m0/s1
InChIKeyDSXHYMPJGBYLNF-IBGZPJMESA-N
XLogP6.17
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.35
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(1S)-1-(6-bromo-2-pyridinyl)-2-ethoxyethoxy]-2-methylphenyl] butaneperoxoate
CID 91603326
[4-[1-[6-(4-acetylphenyl)-2-pyridinyl]pentoxy]-2-methylphenyl] acetate
CID 90968659
ethyl 2-[4-[1-(6-bromo-2-pyridinyl)-2-propan-2-ylsulfanyloxyethoxy]-2-methylphenoxy]acetate
CID 142844379
2-[2-methyl-4-[(1S)-1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]acetic acid
CID 89319005
3-[2-methyl-4-[1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]prop-1-en-2-ol
CID 89319004
3-[4-[(1S)-1-[6-(4-chlorophenyl)-2-pyridinyl]pentoxy]-2-methylphenoxy]prop-1-en-2-ol
CID 89319108
1-(6-bromo-2-pyridinyl)pentan-1-ol
CID 58629907
4-[1-[6-(4-chlorophenyl)-2-pyridinyl]pentoxy]-2-methylphenol
CID 69381377
[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenyl] acetate
CID 91609810
[4-[(1S)-2-ethoxy-1-[6-(4-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenyl] acetate
CID 90799911
3-[2-methyl-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
CID 69211889
[4-(butylaminomethyl)-2-methylphenyl] butanoate
CID 90816784

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-(6-bromo-2-pyridinyl)pentoxy]-2-methylphenyl] butanoate?
The IUPAC name of [4-[(1S)-1-(6-bromo-2-pyridinyl)pentoxy]-2-methylphenyl] butanoate (CID 91239317) is [4-[(1S)-1-(6-bromo-2-pyridinyl)pentoxy]-2-methylphenyl] butanoate.
What is the SMILES notation for [4-[(1S)-1-(6-bromo-2-pyridinyl)pentoxy]-2-methylphenyl] butanoate?
The canonical SMILES for [4-[(1S)-1-(6-bromo-2-pyridinyl)pentoxy]-2-methylphenyl] butanoate is CCCC[C@H](Oc1ccc(OC(=O)CCC)c(C)c1)c1cccc(Br)n1.
What is the InChIKey of [4-[(1S)-1-(6-bromo-2-pyridinyl)pentoxy]-2-methylphenyl] butanoate?
The InChIKey is DSXHYMPJGBYLNF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26BrNO3/c1-4-6-10-19(17-9-7-11-20(22)23-17)25-16-12-13-18(15(3)14-16)26-21(24)8-5-2/h7,9,11-14,19H,4-6,8,10H2,1-3H3/t19-/m0/s1.
What are the key properties of [4-[(1S)-1-(6-bromo-2-pyridinyl)pentoxy]-2-methylphenyl] butanoate?
[4-[(1S)-1-(6-bromo-2-pyridinyl)pentoxy]-2-methylphenyl] butanoate has a molecular weight of 420.35 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-(6-bromo-2-pyridinyl)pentoxy]-2-methylphenyl] butanoate is sourced from PubChem (CID 91239317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).