1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]ethanone

C19H19BrN4O4 — CID 10343566

IUPAC1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCCOc2ccc(-c3nn[nH]n3)cc2)c(Br)c1O
InChIInChI=1S/C19H19BrN4O4/c1-12(25)15-8-9-16(17(20)18(15)26)28-11-3-2-10-27-14-6-4-13(5-7-14)19-21-23-24-22-19/h4-9,26H,2-3,10-11H2,1H3,(H,21,22,23,24)
InChIKeyWQSWSCFDPJRFHF-UHFFFAOYSA-N
MW447.29 g/mol
LogP3.78
Rot. Bonds9

About 1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]ethanone

1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]ethanone (PubChem CID 10343566) has the molecular formula C19H19BrN4O4 and a molecular weight of 447.29 g/mol. Its IUPAC name is 1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]ethanone
PubChem CID10343566
Molecular FormulaC19H19BrN4O4
Molecular Weight447.29 g/mol
Exact Mass446.06
IUPAC Name1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCCOc2ccc(-c3nn[nH]n3)cc2)c(Br)c1O
InChIInChI=1S/C19H19BrN4O4/c1-12(25)15-8-9-16(17(20)18(15)26)28-11-3-2-10-27-14-6-4-13(5-7-14)19-21-23-24-22-19/h4-9,26H,2-3,10-11H2,1H3,(H,21,22,23,24)
InChIKeyWQSWSCFDPJRFHF-UHFFFAOYSA-N
XLogP3.78
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]ethanone?
The IUPAC name of 1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]ethanone (CID 10343566) is 1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]ethanone is CC(=O)c1ccc(OCCCCOc2ccc(-c3nn[nH]n3)cc2)c(Br)c1O.
What is the InChIKey of 1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]ethanone?
The InChIKey is WQSWSCFDPJRFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O4/c1-12(25)15-8-9-16(17(20)18(15)26)28-11-3-2-10-27-14-6-4-13(5-7-14)19-21-23-24-22-19/h4-9,26H,2-3,10-11H2,1H3,(H,21,22,23,24).
What are the key properties of 1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]ethanone?
1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]ethanone has a molecular weight of 447.29 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-hydroxy-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]ethanone is sourced from PubChem (CID 10343566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).