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

C17H12ClF3N4O3 — CID 52727487

IUPAC4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C17H12ClF3N4O3/c1-27-15-6-10(8-26)2-5-14(15)28-9-16-22-23-24-25(16)13-4-3-11(18)7-12(13)17(19,20)21/h2-8H,9H2,1H3
InChIKeyIVKUMRUENPHOSS-UHFFFAOYSA-N
MW412.76 g/mol
LogP3.73
Rot. Bonds6

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

4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzaldehyde (PubChem CID 52727487) has the molecular formula C17H12ClF3N4O3 and a molecular weight of 412.76 g/mol. Its IUPAC name is 4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzaldehyde
PubChem CID52727487
Molecular FormulaC17H12ClF3N4O3
Molecular Weight412.76 g/mol
Exact Mass412.06
IUPAC Name4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C17H12ClF3N4O3/c1-27-15-6-10(8-26)2-5-14(15)28-9-16-22-23-24-25(16)13-4-3-11(18)7-12(13)17(19,20)21/h2-8H,9H2,1H3
InChIKeyIVKUMRUENPHOSS-UHFFFAOYSA-N
XLogP3.73
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.76
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzaldehyde?
The IUPAC name of 4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzaldehyde (CID 52727487) is 4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzaldehyde?
The InChIKey is IVKUMRUENPHOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O3/c1-27-15-6-10(8-26)2-5-14(15)28-9-16-22-23-24-25(16)13-4-3-11(18)7-12(13)17(19,20)21/h2-8H,9H2,1H3.
What are the key properties of 4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzaldehyde?
4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzaldehyde has a molecular weight of 412.76 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 52727487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).