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

C22H26N4O4 — CID 10251009

IUPAC1-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(OCCCCOc2ccc(-c3nn[nH]n3)cc2)c(C)c1O
InChIInChI=1S/C22H26N4O4/c1-3-6-19(27)18-11-12-20(15(2)21(18)28)30-14-5-4-13-29-17-9-7-16(8-10-17)22-23-25-26-24-22/h7-12,28H,3-6,13-14H2,1-2H3,(H,23,24,25,26)
InChIKeyGRXBQBZQNCYJFJ-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.10
Rot. Bonds11

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

1-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]butan-1-one (PubChem CID 10251009) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]butan-1-one
PubChem CID10251009
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name1-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(OCCCCOc2ccc(-c3nn[nH]n3)cc2)c(C)c1O
InChIInChI=1S/C22H26N4O4/c1-3-6-19(27)18-11-12-20(15(2)21(18)28)30-14-5-4-13-29-17-9-7-16(8-10-17)22-23-25-26-24-22/h7-12,28H,3-6,13-14H2,1-2H3,(H,23,24,25,26)
InChIKeyGRXBQBZQNCYJFJ-UHFFFAOYSA-N
XLogP4.10
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.10
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]butan-1-one?
The IUPAC name of 1-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]butan-1-one (CID 10251009) is 1-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]butan-1-one.
What is the SMILES notation for 1-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]butan-1-one?
The canonical SMILES for 1-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]butan-1-one is CCCC(=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]butan-1-one?
The InChIKey is GRXBQBZQNCYJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-3-6-19(27)18-11-12-20(15(2)21(18)28)30-14-5-4-13-29-17-9-7-16(8-10-17)22-23-25-26-24-22/h7-12,28H,3-6,13-14H2,1-2H3,(H,23,24,25,26).
What are the key properties of 1-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]butan-1-one?
1-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]butan-1-one has a molecular weight of 410.47 g/mol, XLogP of 4.10, 11 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]butan-1-one is sourced from PubChem (CID 10251009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).