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

C23H28N4O4 — CID 11743092

IUPAC1-[2-hydroxy-3-propyl-4-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]ethanone
SMILESCCCc1c(OCCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H28N4O4/c1-3-7-20-21(13-12-19(16(2)28)22(20)29)31-15-6-4-5-14-30-18-10-8-17(9-11-18)23-24-26-27-25-23/h8-13,29H,3-7,14-15H2,1-2H3,(H,24,25,26,27)
InChIKeyGYEOLWWSCDDCON-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.36
Rot. Bonds12

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

1-[2-hydroxy-3-propyl-4-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]ethanone (PubChem CID 11743092) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-[2-hydroxy-3-propyl-4-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-3-propyl-4-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]ethanone
PubChem CID11743092
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name1-[2-hydroxy-3-propyl-4-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]ethanone
SMILESCCCc1c(OCCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H28N4O4/c1-3-7-20-21(13-12-19(16(2)28)22(20)29)31-15-6-4-5-14-30-18-10-8-17(9-11-18)23-24-26-27-25-23/h8-13,29H,3-7,14-15H2,1-2H3,(H,24,25,26,27)
InChIKeyGYEOLWWSCDDCON-UHFFFAOYSA-N
XLogP4.36
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.36
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-propyl-4-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-3-propyl-4-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]ethanone (CID 11743092) is 1-[2-hydroxy-3-propyl-4-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-3-propyl-4-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-3-propyl-4-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]ethanone is CCCc1c(OCCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 1-[2-hydroxy-3-propyl-4-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]ethanone?
The InChIKey is GYEOLWWSCDDCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-3-7-20-21(13-12-19(16(2)28)22(20)29)31-15-6-4-5-14-30-18-10-8-17(9-11-18)23-24-26-27-25-23/h8-13,29H,3-7,14-15H2,1-2H3,(H,24,25,26,27).
What are the key properties of 1-[2-hydroxy-3-propyl-4-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]ethanone?
1-[2-hydroxy-3-propyl-4-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]ethanone has a molecular weight of 424.50 g/mol, XLogP of 4.36, 12 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-[5-[4-(2H-tetrazol-5-yl)phenoxy]pentoxy]phenyl]ethanone is sourced from PubChem (CID 11743092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).