[4-(2-bromoethoxy)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone

C14H17BrINO3 — CID 107732684

IUPAC[4-(2-bromoethoxy)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
SMILESO=C(c1cc(I)ccc1O)N1CCC(OCCBr)CC1
InChIInChI=1S/C14H17BrINO3/c15-5-8-20-11-3-6-17(7-4-11)14(19)12-9-10(16)1-2-13(12)18/h1-2,9,11,18H,3-8H2
InChIKeyAUUVHBLWFLZLAO-UHFFFAOYSA-N
MW454.10 g/mol
LogP3.01
Rot. Bonds4

About [4-(2-bromoethoxy)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone

[4-(2-bromoethoxy)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone (PubChem CID 107732684) has the molecular formula C14H17BrINO3 and a molecular weight of 454.10 g/mol. Its IUPAC name is [4-(2-bromoethoxy)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethoxy)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
PubChem CID107732684
Molecular FormulaC14H17BrINO3
Molecular Weight454.10 g/mol
Exact Mass452.94
IUPAC Name[4-(2-bromoethoxy)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
SMILESO=C(c1cc(I)ccc1O)N1CCC(OCCBr)CC1
InChIInChI=1S/C14H17BrINO3/c15-5-8-20-11-3-6-17(7-4-11)14(19)12-9-10(16)1-2-13(12)18/h1-2,9,11,18H,3-8H2
InChIKeyAUUVHBLWFLZLAO-UHFFFAOYSA-N
XLogP3.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.10
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-bromoethoxy)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 82702067
[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone
CID 106503185
[(3S)-3-aminopyrrolidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
CID 107732190
[3-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
CID 107732597
[4-(2-bromoethoxy)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 82701331
[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 106863993
[4-(2-bromoethoxy)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 82700857
[4-(2-bromoethoxy)piperidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107016929
[4-(2-bromoethoxy)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 82687777
[4-(2-chloroethoxy)piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 82701460
[4-(2-bromoethoxy)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 82701843
tert-butyl 4-(2-hydroxy-5-iodobenzoyl)piperazine-1-carboxylate
CID 31121968

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethoxy)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone?
The IUPAC name of [4-(2-bromoethoxy)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone (CID 107732684) is [4-(2-bromoethoxy)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone.
What is the SMILES notation for [4-(2-bromoethoxy)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone?
The canonical SMILES for [4-(2-bromoethoxy)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone is O=C(c1cc(I)ccc1O)N1CCC(OCCBr)CC1.
What is the InChIKey of [4-(2-bromoethoxy)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone?
The InChIKey is AUUVHBLWFLZLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrINO3/c15-5-8-20-11-3-6-17(7-4-11)14(19)12-9-10(16)1-2-13(12)18/h1-2,9,11,18H,3-8H2.
What are the key properties of [4-(2-bromoethoxy)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone?
[4-(2-bromoethoxy)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone has a molecular weight of 454.10 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethoxy)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone is sourced from PubChem (CID 107732684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).