1-[4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxyphenyl]ethanone

C18H14ClF3N4O3 — CID 55989440

IUPAC1-[4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C18H14ClF3N4O3/c1-10(27)11-3-6-15(16(7-11)28-2)29-9-17-23-24-25-26(17)14-5-4-12(19)8-13(14)18(20,21)22/h3-8H,9H2,1-2H3
InChIKeyOPQAYGBNWAETRZ-UHFFFAOYSA-N
MW426.78 g/mol
LogP4.12
Rot. Bonds6

About 1-[4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxyphenyl]ethanone

1-[4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxyphenyl]ethanone (PubChem CID 55989440) has the molecular formula C18H14ClF3N4O3 and a molecular weight of 426.78 g/mol. Its IUPAC name is 1-[4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxyphenyl]ethanone
PubChem CID55989440
Molecular FormulaC18H14ClF3N4O3
Molecular Weight426.78 g/mol
Exact Mass426.07
IUPAC Name1-[4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C18H14ClF3N4O3/c1-10(27)11-3-6-15(16(7-11)28-2)29-9-17-23-24-25-26(17)14-5-4-12(19)8-13(14)18(20,21)22/h3-8H,9H2,1-2H3
InChIKeyOPQAYGBNWAETRZ-UHFFFAOYSA-N
XLogP4.12
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.78
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxyphenyl]ethanone (CID 55989440) is 1-[4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxyphenyl]ethanone?
The InChIKey is OPQAYGBNWAETRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O3/c1-10(27)11-3-6-15(16(7-11)28-2)29-9-17-23-24-25-26(17)14-5-4-12(19)8-13(14)18(20,21)22/h3-8H,9H2,1-2H3.
What are the key properties of 1-[4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxyphenyl]ethanone?
1-[4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxyphenyl]ethanone has a molecular weight of 426.78 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 55989440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).