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

C16H22N4O3 — CID 3969

IUPAC1-[2-hydroxy-3-propyl-4-[4-(2H-tetrazol-5-yl)butoxy]phenyl]ethanone
SMILESCCCc1c(OCCCCc2nn[nH]n2)ccc(C(C)=O)c1O
InChIInChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)
InChIKeyMWYHLEQJTQJHSS-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.46
Rot. Bonds9

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

1-[2-hydroxy-3-propyl-4-[4-(2H-tetrazol-5-yl)butoxy]phenyl]ethanone (PubChem CID 3969) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-[2-hydroxy-3-propyl-4-[4-(2H-tetrazol-5-yl)butoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-3-propyl-4-[4-(2H-tetrazol-5-yl)butoxy]phenyl]ethanone
PubChem CID3969
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name1-[2-hydroxy-3-propyl-4-[4-(2H-tetrazol-5-yl)butoxy]phenyl]ethanone
SMILESCCCc1c(OCCCCc2nn[nH]n2)ccc(C(C)=O)c1O
InChIInChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)
InChIKeyMWYHLEQJTQJHSS-UHFFFAOYSA-N
XLogP2.46
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

LY 255283
CID 122023
1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]ethanone
CID 10047169
1-[2-hydroxy-3-propyl-4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]ethanone
CID 13781092
LY 163443
CID 126778
Ethanone, 1-(2-hydroxy-3-propyl-4-((4-(2-(2H-tetrazol-5-yl)ethyl)phenoxy)methyl)phenyl)-
CID 178974
Ethanone, 1-(2-hydroxy-3-propyl-4-((4-(3-(1H-tetrazol-5-yl)propyl)phenoxy)methyl)phenyl)-
CID 178975
1-(2-Hydroxy-3-propyl-4-(8-(2h-tetrazol-5-yl)octoxy)phenyl)ethanone
CID 179690
1-(2-Hydroxy-3-propyl-4-(9-(2h-tetrazol-5-yl)nonoxy)phenyl)ethanone
CID 179691
1-(2-Hydroxy-3-methyl-4-{4-[4-(2H-tetrazol-5-yl)-phenoxy]-butoxy}-phenyl)-3-methyl-butan-1-one
CID 9979770
1-(2-Hydroxy-3-propyl-4-{4-[4-(2H-tetrazol-5-yl)-phenoxy]-butoxy}-phenyl)-3-methyl-butan-1-one
CID 10026879
1-(2-Hydroxy-3-methyl-4-{4-[4-(2H-tetrazol-5-yl)-phenoxy]-butoxy}-phenyl)-butan-1-one
CID 10251009
1-(2-Hydroxy-3-methyl-4-{4-[4-(2H-tetrazol-5-yl)-phenoxy]-butoxy}-phenyl)-propan-1-one
CID 10318576

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-propyl-4-[4-(2H-tetrazol-5-yl)butoxy]phenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-3-propyl-4-[4-(2H-tetrazol-5-yl)butoxy]phenyl]ethanone (CID 3969) is 1-[2-hydroxy-3-propyl-4-[4-(2H-tetrazol-5-yl)butoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-3-propyl-4-[4-(2H-tetrazol-5-yl)butoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-3-propyl-4-[4-(2H-tetrazol-5-yl)butoxy]phenyl]ethanone is CCCc1c(OCCCCc2nn[nH]n2)ccc(C(C)=O)c1O.
What is the InChIKey of 1-[2-hydroxy-3-propyl-4-[4-(2H-tetrazol-5-yl)butoxy]phenyl]ethanone?
The InChIKey is MWYHLEQJTQJHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20).
What are the key properties of 1-[2-hydroxy-3-propyl-4-[4-(2H-tetrazol-5-yl)butoxy]phenyl]ethanone?
1-[2-hydroxy-3-propyl-4-[4-(2H-tetrazol-5-yl)butoxy]phenyl]ethanone has a molecular weight of 318.38 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-propyl-4-[4-(2H-tetrazol-5-yl)butoxy]phenyl]ethanone is sourced from PubChem (CID 3969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).