2-[4-(3,5-difluorophenyl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde

C24H19F2N3O4 — CID 87636265

IUPAC2-[4-(3,5-difluorophenyl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde
SMILESCOc1cc(C=O)c(-c2ccc(-c3cc(F)cc(F)c3)cc2-n2cncn2)c(OC)c1OC
InChIInChI=1S/C24H19F2N3O4/c1-31-21-9-16(11-30)22(24(33-3)23(21)32-2)19-5-4-14(8-20(19)29-13-27-12-28-29)15-6-17(25)10-18(26)7-15/h4-13H,1-3H3
InChIKeyCXIAKHHJJWKWBO-UHFFFAOYSA-N
MW451.43 g/mol
LogP4.72
Rot. Bonds7

About 2-[4-(3,5-difluorophenyl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde

2-[4-(3,5-difluorophenyl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde (PubChem CID 87636265) has the molecular formula C24H19F2N3O4 and a molecular weight of 451.43 g/mol. Its IUPAC name is 2-[4-(3,5-difluorophenyl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde.

Molecular Properties

Compound Name2-[4-(3,5-difluorophenyl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde
PubChem CID87636265
Molecular FormulaC24H19F2N3O4
Molecular Weight451.43 g/mol
Exact Mass451.13
IUPAC Name2-[4-(3,5-difluorophenyl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde
SMILESCOc1cc(C=O)c(-c2ccc(-c3cc(F)cc(F)c3)cc2-n2cncn2)c(OC)c1OC
InChIInChI=1S/C24H19F2N3O4/c1-31-21-9-16(11-30)22(24(33-3)23(21)32-2)19-5-4-14(8-20(19)29-13-27-12-28-29)15-6-17(25)10-18(26)7-15/h4-13H,1-3H3
InChIKeyCXIAKHHJJWKWBO-UHFFFAOYSA-N
XLogP4.72
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 54.72
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 2-[4-(3,5-difluorophenyl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde?
The IUPAC name of 2-[4-(3,5-difluorophenyl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde (CID 87636265) is 2-[4-(3,5-difluorophenyl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde.
What is the SMILES notation for 2-[4-(3,5-difluorophenyl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde?
The canonical SMILES for 2-[4-(3,5-difluorophenyl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde is COc1cc(C=O)c(-c2ccc(-c3cc(F)cc(F)c3)cc2-n2cncn2)c(OC)c1OC.
What is the InChIKey of 2-[4-(3,5-difluorophenyl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde?
The InChIKey is CXIAKHHJJWKWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O4/c1-31-21-9-16(11-30)22(24(33-3)23(21)32-2)19-5-4-14(8-20(19)29-13-27-12-28-29)15-6-17(25)10-18(26)7-15/h4-13H,1-3H3.
What are the key properties of 2-[4-(3,5-difluorophenyl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde?
2-[4-(3,5-difluorophenyl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde has a molecular weight of 451.43 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-difluorophenyl)-2-(1,2,4-triazol-1-yl)phenyl]-3,4,5-trimethoxybenzaldehyde is sourced from PubChem (CID 87636265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).