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

C18H26N4O3 — CID 70351097

IUPAC1-[2-hydroxy-3-propyl-4-[5-(2H-tetrazol-5-yl)pentoxymethyl]phenyl]ethanone
SMILESCCCc1c(COCCCCCc2nn[nH]n2)ccc(C(C)=O)c1O
InChIInChI=1S/C18H26N4O3/c1-3-7-16-14(9-10-15(13(2)23)18(16)24)12-25-11-6-4-5-8-17-19-21-22-20-17/h9-10,24H,3-8,11-12H2,1-2H3,(H,19,20,21,22)
InChIKeyMQUSSRVXDPUQJR-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.99
Rot. Bonds11

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

1-[2-hydroxy-3-propyl-4-[5-(2H-tetrazol-5-yl)pentoxymethyl]phenyl]ethanone (PubChem CID 70351097) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[2-hydroxy-3-propyl-4-[5-(2H-tetrazol-5-yl)pentoxymethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-3-propyl-4-[5-(2H-tetrazol-5-yl)pentoxymethyl]phenyl]ethanone
PubChem CID70351097
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name1-[2-hydroxy-3-propyl-4-[5-(2H-tetrazol-5-yl)pentoxymethyl]phenyl]ethanone
SMILESCCCc1c(COCCCCCc2nn[nH]n2)ccc(C(C)=O)c1O
InChIInChI=1S/C18H26N4O3/c1-3-7-16-14(9-10-15(13(2)23)18(16)24)12-25-11-6-4-5-8-17-19-21-22-20-17/h9-10,24H,3-8,11-12H2,1-2H3,(H,19,20,21,22)
InChIKeyMQUSSRVXDPUQJR-UHFFFAOYSA-N
XLogP2.99
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.99
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

1-[2-hydroxy-4-(4-hydroxybutoxymethyl)-3-propylphenyl]ethanone
CID 15682684
1-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-4-(2H-tetrazol-5-yl)butan-1-one
CID 14625913
CID 67864129
CID 67864129
1-[2-hydroxy-3-propyl-4-[6-[1-[4-(2H-tetrazol-5-yl)butyl]tetrazol-5-yl]hexoxy]phenyl]ethanone
CID 15614924
1-[2-hydroxy-3-propyl-4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethanone
CID 13368614
1-[2-hydroxy-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]methoxy]phenyl]ethanone
CID 13368616
5-(6-hexoxyhexyl)-2H-tetrazole
CID 68731797
5-(4-butoxybutyl)-2H-tetrazole
CID 90689565
4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]benzoic acid
CID 15682696
1-[4-[5-amino-5-[4-(2H-tetrazol-5-yl)phenyl]pentoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 67554472
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-N-(2H-tetrazol-5-yl)benzamide
CID 13019363
1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]sulfanylpropylsulfanyl]phenyl]ethanone
CID 13295530

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-propyl-4-[5-(2H-tetrazol-5-yl)pentoxymethyl]phenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-3-propyl-4-[5-(2H-tetrazol-5-yl)pentoxymethyl]phenyl]ethanone (CID 70351097) is 1-[2-hydroxy-3-propyl-4-[5-(2H-tetrazol-5-yl)pentoxymethyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-3-propyl-4-[5-(2H-tetrazol-5-yl)pentoxymethyl]phenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-3-propyl-4-[5-(2H-tetrazol-5-yl)pentoxymethyl]phenyl]ethanone is CCCc1c(COCCCCCc2nn[nH]n2)ccc(C(C)=O)c1O.
What is the InChIKey of 1-[2-hydroxy-3-propyl-4-[5-(2H-tetrazol-5-yl)pentoxymethyl]phenyl]ethanone?
The InChIKey is MQUSSRVXDPUQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-3-7-16-14(9-10-15(13(2)23)18(16)24)12-25-11-6-4-5-8-17-19-21-22-20-17/h9-10,24H,3-8,11-12H2,1-2H3,(H,19,20,21,22).
What are the key properties of 1-[2-hydroxy-3-propyl-4-[5-(2H-tetrazol-5-yl)pentoxymethyl]phenyl]ethanone?
1-[2-hydroxy-3-propyl-4-[5-(2H-tetrazol-5-yl)pentoxymethyl]phenyl]ethanone has a molecular weight of 346.43 g/mol, XLogP of 2.99, 11 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-[5-(2H-tetrazol-5-yl)pentoxymethyl]phenyl]ethanone is sourced from PubChem (CID 70351097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).