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

C23H25F3N4O4 — CID 10322819

IUPAC1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)phenoxy]butoxy]phenyl]ethanone
SMILESCCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)c(C(F)(F)F)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H25F3N4O4/c1-3-6-18-20(10-9-16(14(2)31)21(18)32)34-12-5-4-11-33-15-7-8-17(22-27-29-30-28-22)19(13-15)23(24,25)26/h7-10,13,32H,3-6,11-12H2,1-2H3,(H,27,28,29,30)
InChIKeyBJRLKUBBIDDLCM-UHFFFAOYSA-N
MW478.47 g/mol
LogP4.98
Rot. Bonds11

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

1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)phenoxy]butoxy]phenyl]ethanone (PubChem CID 10322819) has the molecular formula C23H25F3N4O4 and a molecular weight of 478.47 g/mol. Its IUPAC name is 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)phenoxy]butoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)phenoxy]butoxy]phenyl]ethanone
PubChem CID10322819
Molecular FormulaC23H25F3N4O4
Molecular Weight478.47 g/mol
Exact Mass478.18
IUPAC Name1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)phenoxy]butoxy]phenyl]ethanone
SMILESCCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)c(C(F)(F)F)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H25F3N4O4/c1-3-6-18-20(10-9-16(14(2)31)21(18)32)34-12-5-4-11-33-15-7-8-17(22-27-29-30-28-22)19(13-15)23(24,25)26/h7-10,13,32H,3-6,11-12H2,1-2H3,(H,27,28,29,30)
InChIKeyBJRLKUBBIDDLCM-UHFFFAOYSA-N
XLogP4.98
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 54.98
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-[4-[4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)phenoxy]butoxy]phenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)phenoxy]butoxy]phenyl]ethanone (CID 10322819) is 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)phenoxy]butoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)phenoxy]butoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)phenoxy]butoxy]phenyl]ethanone is CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)c(C(F)(F)F)c2)ccc(C(C)=O)c1O.
What is the InChIKey of 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)phenoxy]butoxy]phenyl]ethanone?
The InChIKey is BJRLKUBBIDDLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O4/c1-3-6-18-20(10-9-16(14(2)31)21(18)32)34-12-5-4-11-33-15-7-8-17(22-27-29-30-28-22)19(13-15)23(24,25)26/h7-10,13,32H,3-6,11-12H2,1-2H3,(H,27,28,29,30).
What are the key properties of 1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)phenoxy]butoxy]phenyl]ethanone?
1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)phenoxy]butoxy]phenyl]ethanone has a molecular weight of 478.47 g/mol, XLogP of 4.98, 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-propyl-4-[4-[4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)phenoxy]butoxy]phenyl]ethanone is sourced from PubChem (CID 10322819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).