4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]benzaldehyde;4-methylmorpholine

C30H28Cl2F3N3O3 — CID 143695568

IUPAC4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]benzaldehyde;4-methylmorpholine
SMILESCN1CCOCC1.Cc1cc(-c2ccc(C=O)cc2)ccc1OCc1cc(C(F)(F)F)nn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C25H17Cl2F3N2O2.C5H11NO/c1-15-11-18(17-7-5-16(13-33)6-8-17)9-10-22(15)34-14-19-12-23(25(28,29)30)31-32(19)24-20(26)3-2-4-21(24)27;1-6-2-4-7-5-3-6/h2-13H,14H2,1H3;2-5H2,1H3
InChIKeySYDUWOFCIQWXPG-UHFFFAOYSA-N
MW606.47 g/mol
LogP7.51
Rot. Bonds6

About 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]benzaldehyde;4-methylmorpholine

4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]benzaldehyde;4-methylmorpholine (PubChem CID 143695568) has the molecular formula C30H28Cl2F3N3O3 and a molecular weight of 606.47 g/mol. Its IUPAC name is 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]benzaldehyde;4-methylmorpholine.

Molecular Properties

Compound Name4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]benzaldehyde;4-methylmorpholine
PubChem CID143695568
Molecular FormulaC30H28Cl2F3N3O3
Molecular Weight606.47 g/mol
Exact Mass605.15
IUPAC Name4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]benzaldehyde;4-methylmorpholine
SMILESCN1CCOCC1.Cc1cc(-c2ccc(C=O)cc2)ccc1OCc1cc(C(F)(F)F)nn1-c1c(Cl)cccc1Cl
InChIInChI=1S/C25H17Cl2F3N2O2.C5H11NO/c1-15-11-18(17-7-5-16(13-33)6-8-17)9-10-22(15)34-14-19-12-23(25(28,29)30)31-32(19)24-20(26)3-2-4-21(24)27;1-6-2-4-7-5-3-6/h2-13H,14H2,1H3;2-5H2,1H3
InChIKeySYDUWOFCIQWXPG-UHFFFAOYSA-N
XLogP7.51
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.47
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]benzaldehyde;4-methylmorpholine?
The IUPAC name of 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]benzaldehyde;4-methylmorpholine (CID 143695568) is 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]benzaldehyde;4-methylmorpholine.
What is the SMILES notation for 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]benzaldehyde;4-methylmorpholine?
The canonical SMILES for 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]benzaldehyde;4-methylmorpholine is CN1CCOCC1.Cc1cc(-c2ccc(C=O)cc2)ccc1OCc1cc(C(F)(F)F)nn1-c1c(Cl)cccc1Cl.
What is the InChIKey of 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]benzaldehyde;4-methylmorpholine?
The InChIKey is SYDUWOFCIQWXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2F3N2O2.C5H11NO/c1-15-11-18(17-7-5-16(13-33)6-8-17)9-10-22(15)34-14-19-12-23(25(28,29)30)31-32(19)24-20(26)3-2-4-21(24)27;1-6-2-4-7-5-3-6/h2-13H,14H2,1H3;2-5H2,1H3.
What are the key properties of 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]benzaldehyde;4-methylmorpholine?
4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]benzaldehyde;4-methylmorpholine has a molecular weight of 606.47 g/mol, XLogP of 7.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]benzaldehyde;4-methylmorpholine is sourced from PubChem (CID 143695568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).