1-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]propan-1-one

C21H24N4O4 — CID 10318576

IUPAC1-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCCCCOc2ccc(-c3nn[nH]n3)cc2)c(C)c1O
InChIInChI=1S/C21H24N4O4/c1-3-18(26)17-10-11-19(14(2)20(17)27)29-13-5-4-12-28-16-8-6-15(7-9-16)21-22-24-25-23-21/h6-11,27H,3-5,12-13H2,1-2H3,(H,22,23,24,25)
InChIKeySEGANYYDWCNERD-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.71
Rot. Bonds10

About 1-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]propan-1-one

1-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]propan-1-one (PubChem CID 10318576) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]propan-1-one
PubChem CID10318576
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name1-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCCCCOc2ccc(-c3nn[nH]n3)cc2)c(C)c1O
InChIInChI=1S/C21H24N4O4/c1-3-18(26)17-10-11-19(14(2)20(17)27)29-13-5-4-12-28-16-8-6-15(7-9-16)21-22-24-25-23-21/h6-11,27H,3-5,12-13H2,1-2H3,(H,22,23,24,25)
InChIKeySEGANYYDWCNERD-UHFFFAOYSA-N
XLogP3.71
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.71
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-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]propan-1-one?
The IUPAC name of 1-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]propan-1-one (CID 10318576) is 1-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCCCCOc2ccc(-c3nn[nH]n3)cc2)c(C)c1O.
What is the InChIKey of 1-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]propan-1-one?
The InChIKey is SEGANYYDWCNERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-3-18(26)17-10-11-19(14(2)20(17)27)29-13-5-4-12-28-16-8-6-15(7-9-16)21-22-24-25-23-21/h6-11,27H,3-5,12-13H2,1-2H3,(H,22,23,24,25).
What are the key properties of 1-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]propan-1-one?
1-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]propan-1-one has a molecular weight of 396.45 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]propan-1-one is sourced from PubChem (CID 10318576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).