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

C25H32N4O4 — CID 10026879

IUPAC1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one
SMILESCCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(=O)CC(C)C)c1O
InChIInChI=1S/C25H32N4O4/c1-4-7-21-23(13-12-20(24(21)31)22(30)16-17(2)3)33-15-6-5-14-32-19-10-8-18(9-11-19)25-26-28-29-27-25/h8-13,17,31H,4-7,14-16H2,1-3H3,(H,26,27,28,29)
InChIKeyRWJQFJBJUPTMBH-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.99
Rot. Bonds13

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

1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one (PubChem CID 10026879) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one
PubChem CID10026879
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one
SMILESCCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(=O)CC(C)C)c1O
InChIInChI=1S/C25H32N4O4/c1-4-7-21-23(13-12-20(24(21)31)22(30)16-17(2)3)33-15-6-5-14-32-19-10-8-18(9-11-19)25-26-28-29-27-25/h8-13,17,31H,4-7,14-16H2,1-3H3,(H,26,27,28,29)
InChIKeyRWJQFJBJUPTMBH-UHFFFAOYSA-N
XLogP4.99
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one (CID 10026879) is 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one is CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(=O)CC(C)C)c1O.
What is the InChIKey of 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one?
The InChIKey is RWJQFJBJUPTMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-4-7-21-23(13-12-20(24(21)31)22(30)16-17(2)3)33-15-6-5-14-32-19-10-8-18(9-11-19)25-26-28-29-27-25/h8-13,17,31H,4-7,14-16H2,1-3H3,(H,26,27,28,29).
What are the key properties of 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one?
1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one has a molecular weight of 452.56 g/mol, XLogP of 4.99, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 10026879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).