1-[4-[[4-[2-(3-bromopropyl)tetrazol-5-yl]phenoxy]methyl]-2-hydroxy-3-propylphenyl]ethanone

C22H25BrN4O3 — CID 14458183

IUPAC1-[4-[[4-[2-(3-bromopropyl)tetrazol-5-yl]phenoxy]methyl]-2-hydroxy-3-propylphenyl]ethanone
SMILESCCCc1c(COc2ccc(-c3nnn(CCCBr)n3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H25BrN4O3/c1-3-5-20-17(8-11-19(15(2)28)21(20)29)14-30-18-9-6-16(7-10-18)22-24-26-27(25-22)13-4-12-23/h6-11,29H,3-5,12-14H2,1-2H3
InChIKeyALEHZGQSDKMEOT-UHFFFAOYSA-N
MW473.37 g/mol
LogP4.56
Rot. Bonds10

About 1-[4-[[4-[2-(3-bromopropyl)tetrazol-5-yl]phenoxy]methyl]-2-hydroxy-3-propylphenyl]ethanone

1-[4-[[4-[2-(3-bromopropyl)tetrazol-5-yl]phenoxy]methyl]-2-hydroxy-3-propylphenyl]ethanone (PubChem CID 14458183) has the molecular formula C22H25BrN4O3 and a molecular weight of 473.37 g/mol. Its IUPAC name is 1-[4-[[4-[2-(3-bromopropyl)tetrazol-5-yl]phenoxy]methyl]-2-hydroxy-3-propylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[2-(3-bromopropyl)tetrazol-5-yl]phenoxy]methyl]-2-hydroxy-3-propylphenyl]ethanone
PubChem CID14458183
Molecular FormulaC22H25BrN4O3
Molecular Weight473.37 g/mol
Exact Mass472.11
IUPAC Name1-[4-[[4-[2-(3-bromopropyl)tetrazol-5-yl]phenoxy]methyl]-2-hydroxy-3-propylphenyl]ethanone
SMILESCCCc1c(COc2ccc(-c3nnn(CCCBr)n3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H25BrN4O3/c1-3-5-20-17(8-11-19(15(2)28)21(20)29)14-30-18-9-6-16(7-10-18)22-24-26-27(25-22)13-4-12-23/h6-11,29H,3-5,12-14H2,1-2H3
InChIKeyALEHZGQSDKMEOT-UHFFFAOYSA-N
XLogP4.56
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 67864129
CID 67864129
4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]benzoic acid
CID 15682696
1-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-4-(2H-tetrazol-5-yl)butan-1-one
CID 14625913
4-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]sulfinylbenzoic acid
CID 68538290
5-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-5-oxopentanenitrile
CID 15098201
2-[5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methyl]tetrazol-1-yl]acetonitrile
CID 14458188
4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid
CID 135209195
[4-(2-decyltetrazol-5-yl)phenyl] 4-decoxybenzoate
CID 102108808
4-[(4-benzoyl-3-hydroxy-2-propylphenyl)methoxy]benzoic acid
CID 15682702
6-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-2-yl]hexanoic acid
CID 15614875
1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 13368603
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2-(3-bromopropyl)tetrazol-5-yl]phenoxy]methyl]-2-hydroxy-3-propylphenyl]ethanone?
The IUPAC name of 1-[4-[[4-[2-(3-bromopropyl)tetrazol-5-yl]phenoxy]methyl]-2-hydroxy-3-propylphenyl]ethanone (CID 14458183) is 1-[4-[[4-[2-(3-bromopropyl)tetrazol-5-yl]phenoxy]methyl]-2-hydroxy-3-propylphenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-[2-(3-bromopropyl)tetrazol-5-yl]phenoxy]methyl]-2-hydroxy-3-propylphenyl]ethanone?
The canonical SMILES for 1-[4-[[4-[2-(3-bromopropyl)tetrazol-5-yl]phenoxy]methyl]-2-hydroxy-3-propylphenyl]ethanone is CCCc1c(COc2ccc(-c3nnn(CCCBr)n3)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 1-[4-[[4-[2-(3-bromopropyl)tetrazol-5-yl]phenoxy]methyl]-2-hydroxy-3-propylphenyl]ethanone?
The InChIKey is ALEHZGQSDKMEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O3/c1-3-5-20-17(8-11-19(15(2)28)21(20)29)14-30-18-9-6-16(7-10-18)22-24-26-27(25-22)13-4-12-23/h6-11,29H,3-5,12-14H2,1-2H3.
What are the key properties of 1-[4-[[4-[2-(3-bromopropyl)tetrazol-5-yl]phenoxy]methyl]-2-hydroxy-3-propylphenyl]ethanone?
1-[4-[[4-[2-(3-bromopropyl)tetrazol-5-yl]phenoxy]methyl]-2-hydroxy-3-propylphenyl]ethanone has a molecular weight of 473.37 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[2-(3-bromopropyl)tetrazol-5-yl]phenoxy]methyl]-2-hydroxy-3-propylphenyl]ethanone is sourced from PubChem (CID 14458183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).