1-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]phenyl]tetrazole

C22H22N6O3 — CID 23335435

IUPAC1-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]phenyl]tetrazole
SMILESCOc1ccc(C2(Cn3ccnc3)OCC(Cc3ccc(-n4cnnn4)cc3)O2)cc1
InChIInChI=1S/C22H22N6O3/c1-29-20-8-4-18(5-9-20)22(14-27-11-10-23-15-27)30-13-21(31-22)12-17-2-6-19(7-3-17)28-16-24-25-26-28/h2-11,15-16,21H,12-14H2,1H3
InChIKeyNXZZWDKMKNEXOI-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.38
Rot. Bonds7

About 1-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]phenyl]tetrazole

1-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]phenyl]tetrazole (PubChem CID 23335435) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 1-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]phenyl]tetrazole.

Molecular Properties

Compound Name1-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]phenyl]tetrazole
PubChem CID23335435
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name1-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]phenyl]tetrazole
SMILESCOc1ccc(C2(Cn3ccnc3)OCC(Cc3ccc(-n4cnnn4)cc3)O2)cc1
InChIInChI=1S/C22H22N6O3/c1-29-20-8-4-18(5-9-20)22(14-27-11-10-23-15-27)30-13-21(31-22)12-17-2-6-19(7-3-17)28-16-24-25-26-28/h2-11,15-16,21H,12-14H2,1H3
InChIKeyNXZZWDKMKNEXOI-UHFFFAOYSA-N
XLogP2.38
TPSA89.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methanol
CID 13480565
4-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1,2,4-triazole
CID 23460951
[4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-phenylmethanone
CID 54492013
1-amino-3-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]thiourea
CID 23461035
4-fluoro-N-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]benzamide
CID 20519360
1-[[2-[4-(3,4-dichlorophenoxy)phenyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54377201
1-[4-[[2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]ethanone
CID 21318640
1-[[2-[4-(4-chloro-2-methylphenoxy)phenyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 19737428
1-[[(2S,4S)-2-(4-chlorophenyl)-4-(phenylmethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 154680857
[(2S,4S)-2-(4-cyanophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 88794252
[(2R,4S)-2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 13263560
1-[4-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 19813149

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]phenyl]tetrazole?
The IUPAC name of 1-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]phenyl]tetrazole (CID 23335435) is 1-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]phenyl]tetrazole.
What is the SMILES notation for 1-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]phenyl]tetrazole?
The canonical SMILES for 1-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]phenyl]tetrazole is COc1ccc(C2(Cn3ccnc3)OCC(Cc3ccc(-n4cnnn4)cc3)O2)cc1.
What is the InChIKey of 1-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]phenyl]tetrazole?
The InChIKey is NXZZWDKMKNEXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-29-20-8-4-18(5-9-20)22(14-27-11-10-23-15-27)30-13-21(31-22)12-17-2-6-19(7-3-17)28-16-24-25-26-28/h2-11,15-16,21H,12-14H2,1H3.
What are the key properties of 1-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]phenyl]tetrazole?
1-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]phenyl]tetrazole has a molecular weight of 418.46 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]phenyl]tetrazole is sourced from PubChem (CID 23335435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).