5-[2-[4-[(1S)-1-[(4-methoxyphenyl)methoxy]octyl]phenyl]phenyl]-2H-tetrazole

C29H34N4O2 — CID 70222580

IUPAC5-[2-[4-[(1S)-1-[(4-methoxyphenyl)methoxy]octyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCCCC[C@H](OCc1ccc(OC)cc1)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H34N4O2/c1-3-4-5-6-7-12-28(35-21-22-13-19-25(34-2)20-14-22)24-17-15-23(16-18-24)26-10-8-9-11-27(26)29-30-32-33-31-29/h8-11,13-20,28H,3-7,12,21H2,1-2H3,(H,30,31,32,33)/t28-/m0/s1
InChIKeyOAOGROHAOXRIRS-NDEPHWFRSA-N
MW470.62 g/mol
LogP7.16
Rot. Bonds13

About 5-[2-[4-[(1S)-1-[(4-methoxyphenyl)methoxy]octyl]phenyl]phenyl]-2H-tetrazole

5-[2-[4-[(1S)-1-[(4-methoxyphenyl)methoxy]octyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 70222580) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 5-[2-[4-[(1S)-1-[(4-methoxyphenyl)methoxy]octyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[(1S)-1-[(4-methoxyphenyl)methoxy]octyl]phenyl]phenyl]-2H-tetrazole
PubChem CID70222580
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name5-[2-[4-[(1S)-1-[(4-methoxyphenyl)methoxy]octyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCCCC[C@H](OCc1ccc(OC)cc1)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H34N4O2/c1-3-4-5-6-7-12-28(35-21-22-13-19-25(34-2)20-14-22)24-17-15-23(16-18-24)26-10-8-9-11-27(26)29-30-32-33-31-29/h8-11,13-20,28H,3-7,12,21H2,1-2H3,(H,30,31,32,33)/t28-/m0/s1
InChIKeyOAOGROHAOXRIRS-NDEPHWFRSA-N
XLogP7.16
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-decylphenyl)phenyl]-2H-tetrazole;[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methanol
CID 67613787
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CID 10435012
5-[2-[4-(dimethoxymethyl)phenyl]phenyl]-2H-tetrazole
CID 59263962
5-[2-[4-[(5-butyl-3-methoxy-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903963
1-methoxy-4-[2-[4-(1-octoxyethyl)phenyl]phenyl]benzene
CID 139693544
3-[5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazol-3-yl]octanethial
CID 54527271
methyl 2-[[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamothioyl]amino]-3-(4-methoxyphenyl)propanoate
CID 139633021
5-[2-[4-[[5-methoxy-2-(3-methylbutyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750623
5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750559
5-[2-[4-[[5-(1,1-difluoropropyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750068
1-(heptan-2-yloxymethyl)-4-methoxybenzene
CID 142701861
5-[2-[4-[(4-butyltriazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 14987334

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(1S)-1-[(4-methoxyphenyl)methoxy]octyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[(1S)-1-[(4-methoxyphenyl)methoxy]octyl]phenyl]phenyl]-2H-tetrazole (CID 70222580) is 5-[2-[4-[(1S)-1-[(4-methoxyphenyl)methoxy]octyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[(1S)-1-[(4-methoxyphenyl)methoxy]octyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[(1S)-1-[(4-methoxyphenyl)methoxy]octyl]phenyl]phenyl]-2H-tetrazole is CCCCCCC[C@H](OCc1ccc(OC)cc1)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[(1S)-1-[(4-methoxyphenyl)methoxy]octyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is OAOGROHAOXRIRS-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-3-4-5-6-7-12-28(35-21-22-13-19-25(34-2)20-14-22)24-17-15-23(16-18-24)26-10-8-9-11-27(26)29-30-32-33-31-29/h8-11,13-20,28H,3-7,12,21H2,1-2H3,(H,30,31,32,33)/t28-/m0/s1.
What are the key properties of 5-[2-[4-[(1S)-1-[(4-methoxyphenyl)methoxy]octyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[(1S)-1-[(4-methoxyphenyl)methoxy]octyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 470.62 g/mol, XLogP of 7.16, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(1S)-1-[(4-methoxyphenyl)methoxy]octyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 70222580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).