1-[2-hydroxy-3-propyl-4-[6-[1-[4-(2H-tetrazol-5-yl)butyl]tetrazol-5-yl]hexoxy]phenyl]ethanone

C23H34N8O3 — CID 15614924

IUPAC1-[2-hydroxy-3-propyl-4-[6-[1-[4-(2H-tetrazol-5-yl)butyl]tetrazol-5-yl]hexoxy]phenyl]ethanone
SMILESCCCc1c(OCCCCCCc2nnnn2CCCCc2nn[nH]n2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H34N8O3/c1-3-10-19-20(14-13-18(17(2)32)23(19)33)34-16-9-5-4-6-12-22-26-29-30-31(22)15-8-7-11-21-24-27-28-25-21/h13-14,33H,3-12,15-16H2,1-2H3,(H,24,25,27,28)
InChIKeyDVVMIQWYHQJVBR-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.25
Rot. Bonds16

About 1-[2-hydroxy-3-propyl-4-[6-[1-[4-(2H-tetrazol-5-yl)butyl]tetrazol-5-yl]hexoxy]phenyl]ethanone

1-[2-hydroxy-3-propyl-4-[6-[1-[4-(2H-tetrazol-5-yl)butyl]tetrazol-5-yl]hexoxy]phenyl]ethanone (PubChem CID 15614924) has the molecular formula C23H34N8O3 and a molecular weight of 470.58 g/mol. Its IUPAC name is 1-[2-hydroxy-3-propyl-4-[6-[1-[4-(2H-tetrazol-5-yl)butyl]tetrazol-5-yl]hexoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-3-propyl-4-[6-[1-[4-(2H-tetrazol-5-yl)butyl]tetrazol-5-yl]hexoxy]phenyl]ethanone
PubChem CID15614924
Molecular FormulaC23H34N8O3
Molecular Weight470.58 g/mol
Exact Mass470.28
IUPAC Name1-[2-hydroxy-3-propyl-4-[6-[1-[4-(2H-tetrazol-5-yl)butyl]tetrazol-5-yl]hexoxy]phenyl]ethanone
SMILESCCCc1c(OCCCCCCc2nnnn2CCCCc2nn[nH]n2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H34N8O3/c1-3-10-19-20(14-13-18(17(2)32)23(19)33)34-16-9-5-4-6-12-22-26-29-30-31(22)15-8-7-11-21-24-27-28-25-21/h13-14,33H,3-12,15-16H2,1-2H3,(H,24,25,27,28)
InChIKeyDVVMIQWYHQJVBR-UHFFFAOYSA-N
XLogP3.25
TPSA144.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]butanoic acid
CID 15614925
5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanoic acid
CID 15614926
4-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-1-yl]butanoic acid
CID 15614901
5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanenitrile
CID 15614920
1-[2-hydroxy-3-propyl-4-[5-(2H-tetrazol-5-yl)pentoxymethyl]phenyl]ethanone
CID 70351097
1-[2-hydroxy-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]methoxy]phenyl]ethanone
CID 13368616
1-[2-hydroxy-3-propyl-4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethanone
CID 13368614
6-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-2-yl]hexanoic acid
CID 15614875
1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenyl]sulfanylethoxy]phenyl]ethanone
CID 13295527
CID 67864129
CID 67864129
1-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-4-(2H-tetrazol-5-yl)butan-1-one
CID 14625913
1-[4-[5-amino-5-[4-(2H-tetrazol-5-yl)phenyl]pentoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 67554472

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-propyl-4-[6-[1-[4-(2H-tetrazol-5-yl)butyl]tetrazol-5-yl]hexoxy]phenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-3-propyl-4-[6-[1-[4-(2H-tetrazol-5-yl)butyl]tetrazol-5-yl]hexoxy]phenyl]ethanone (CID 15614924) is 1-[2-hydroxy-3-propyl-4-[6-[1-[4-(2H-tetrazol-5-yl)butyl]tetrazol-5-yl]hexoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-3-propyl-4-[6-[1-[4-(2H-tetrazol-5-yl)butyl]tetrazol-5-yl]hexoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-3-propyl-4-[6-[1-[4-(2H-tetrazol-5-yl)butyl]tetrazol-5-yl]hexoxy]phenyl]ethanone is CCCc1c(OCCCCCCc2nnnn2CCCCc2nn[nH]n2)ccc(C(C)=O)c1O.
What is the InChIKey of 1-[2-hydroxy-3-propyl-4-[6-[1-[4-(2H-tetrazol-5-yl)butyl]tetrazol-5-yl]hexoxy]phenyl]ethanone?
The InChIKey is DVVMIQWYHQJVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N8O3/c1-3-10-19-20(14-13-18(17(2)32)23(19)33)34-16-9-5-4-6-12-22-26-29-30-31(22)15-8-7-11-21-24-27-28-25-21/h13-14,33H,3-12,15-16H2,1-2H3,(H,24,25,27,28).
What are the key properties of 1-[2-hydroxy-3-propyl-4-[6-[1-[4-(2H-tetrazol-5-yl)butyl]tetrazol-5-yl]hexoxy]phenyl]ethanone?
1-[2-hydroxy-3-propyl-4-[6-[1-[4-(2H-tetrazol-5-yl)butyl]tetrazol-5-yl]hexoxy]phenyl]ethanone has a molecular weight of 470.58 g/mol, XLogP of 3.25, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-propyl-4-[6-[1-[4-(2H-tetrazol-5-yl)butyl]tetrazol-5-yl]hexoxy]phenyl]ethanone is sourced from PubChem (CID 15614924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).