[5-[4-[3-(2-phenylmethoxyphenyl)propyl]phenyl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate

C29H32N4O3 — CID 18973790

IUPAC[5-[4-[3-(2-phenylmethoxyphenyl)propyl]phenyl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1nnc(-c2ccc(CCCc3ccccc3OCc3ccccc3)cc2)n1
InChIInChI=1S/C29H32N4O3/c1-29(2,3)28(34)36-21-33-31-27(30-32-33)25-18-16-22(17-19-25)12-9-14-24-13-7-8-15-26(24)35-20-23-10-5-4-6-11-23/h4-8,10-11,13,15-19H,9,12,14,20-21H2,1-3H3
InChIKeyPRHUFLWCIZEQBF-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.64
Rot. Bonds10

About [5-[4-[3-(2-phenylmethoxyphenyl)propyl]phenyl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate

[5-[4-[3-(2-phenylmethoxyphenyl)propyl]phenyl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 18973790) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is [5-[4-[3-(2-phenylmethoxyphenyl)propyl]phenyl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-[4-[3-(2-phenylmethoxyphenyl)propyl]phenyl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID18973790
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name[5-[4-[3-(2-phenylmethoxyphenyl)propyl]phenyl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1nnc(-c2ccc(CCCc3ccccc3OCc3ccccc3)cc2)n1
InChIInChI=1S/C29H32N4O3/c1-29(2,3)28(34)36-21-33-31-27(30-32-33)25-18-16-22(17-19-25)12-9-14-24-13-7-8-15-26(24)35-20-23-10-5-4-6-11-23/h4-8,10-11,13,15-19H,9,12,14,20-21H2,1-3H3
InChIKeyPRHUFLWCIZEQBF-UHFFFAOYSA-N
XLogP5.64
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]acetate
CID 7200380
3-oxo-6-(2-phenylmethoxyphenyl)hexanoic acid
CID 70435741
methyl 2-hydroxy-4-[3-(2-phenylmethoxyphenyl)propyl]benzoate
CID 18973824
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
4-(2-phenylmethoxyphenyl)butan-2-one
CID 82184665
5-[3-(2-phenylmethoxyphenyl)propyl]thiophene-2-carboxylic acid
CID 67764114
diethyl 2-methyl-2-[2-(2-phenylmethoxyphenyl)ethyl]propanedioate;diethyl 2-methylpropanedioate
CID 70146354
4-[[2-(hydroxymethyl)phenoxy]methyl]benzamide
CID 103616898
2-[2-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 80741371
benzyl 4-[3-(4-cyano-2-phenylmethoxyphenyl)propyl]benzoate
CID 18973952
4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid
CID 126125704
2-[5-(4-methylphenyl)tetrazol-2-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 7465690

Frequently Asked Questions

What is the IUPAC name of [5-[4-[3-(2-phenylmethoxyphenyl)propyl]phenyl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [5-[4-[3-(2-phenylmethoxyphenyl)propyl]phenyl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate (CID 18973790) is [5-[4-[3-(2-phenylmethoxyphenyl)propyl]phenyl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [5-[4-[3-(2-phenylmethoxyphenyl)propyl]phenyl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [5-[4-[3-(2-phenylmethoxyphenyl)propyl]phenyl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1nnc(-c2ccc(CCCc3ccccc3OCc3ccccc3)cc2)n1.
What is the InChIKey of [5-[4-[3-(2-phenylmethoxyphenyl)propyl]phenyl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is PRHUFLWCIZEQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-29(2,3)28(34)36-21-33-31-27(30-32-33)25-18-16-22(17-19-25)12-9-14-24-13-7-8-15-26(24)35-20-23-10-5-4-6-11-23/h4-8,10-11,13,15-19H,9,12,14,20-21H2,1-3H3.
What are the key properties of [5-[4-[3-(2-phenylmethoxyphenyl)propyl]phenyl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate?
[5-[4-[3-(2-phenylmethoxyphenyl)propyl]phenyl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 484.60 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[3-(2-phenylmethoxyphenyl)propyl]phenyl]tetrazol-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 18973790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).