2-(2-ethoxyphenyl)-4-[3-(2-ethoxyphenyl)-4-formyl-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)benzaldehyde

C32H24F6O4S — CID 87955836

IUPAC2-(2-ethoxyphenyl)-4-[3-(2-ethoxyphenyl)-4-formyl-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)benzaldehyde
SMILESCCOc1ccccc1-c1c(C=O)ccc(Sc2ccc(C=O)c(-c3ccccc3OCC)c2C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C32H24F6O4S/c1-3-41-23-11-7-5-9-21(23)27-19(17-39)13-15-25(29(27)31(33,34)35)43-26-16-14-20(18-40)28(30(26)32(36,37)38)22-10-6-8-12-24(22)42-4-2/h5-18H,3-4H2,1-2H3
InChIKeyNPJYQXHYBQQMPW-UHFFFAOYSA-N
MW618.60 g/mol
LogP9.63
Rot. Bonds10

About 2-(2-ethoxyphenyl)-4-[3-(2-ethoxyphenyl)-4-formyl-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)benzaldehyde

2-(2-ethoxyphenyl)-4-[3-(2-ethoxyphenyl)-4-formyl-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)benzaldehyde (PubChem CID 87955836) has the molecular formula C32H24F6O4S and a molecular weight of 618.60 g/mol. Its IUPAC name is 2-(2-ethoxyphenyl)-4-[3-(2-ethoxyphenyl)-4-formyl-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-(2-ethoxyphenyl)-4-[3-(2-ethoxyphenyl)-4-formyl-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)benzaldehyde
PubChem CID87955836
Molecular FormulaC32H24F6O4S
Molecular Weight618.60 g/mol
Exact Mass618.13
IUPAC Name2-(2-ethoxyphenyl)-4-[3-(2-ethoxyphenyl)-4-formyl-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)benzaldehyde
SMILESCCOc1ccccc1-c1c(C=O)ccc(Sc2ccc(C=O)c(-c3ccccc3OCC)c2C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C32H24F6O4S/c1-3-41-23-11-7-5-9-21(23)27-19(17-39)13-15-25(29(27)31(33,34)35)43-26-16-14-20(18-40)28(30(26)32(36,37)38)22-10-6-8-12-24(22)42-4-2/h5-18H,3-4H2,1-2H3
InChIKeyNPJYQXHYBQQMPW-UHFFFAOYSA-N
XLogP9.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.60
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-ethoxyphenyl)-4-[3-(2-ethoxyphenyl)-4-formyl-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-(2-ethoxyphenyl)-4-[3-(2-ethoxyphenyl)-4-formyl-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)benzaldehyde (CID 87955836) is 2-(2-ethoxyphenyl)-4-[3-(2-ethoxyphenyl)-4-formyl-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-(2-ethoxyphenyl)-4-[3-(2-ethoxyphenyl)-4-formyl-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-(2-ethoxyphenyl)-4-[3-(2-ethoxyphenyl)-4-formyl-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)benzaldehyde is CCOc1ccccc1-c1c(C=O)ccc(Sc2ccc(C=O)c(-c3ccccc3OCC)c2C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 2-(2-ethoxyphenyl)-4-[3-(2-ethoxyphenyl)-4-formyl-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)benzaldehyde?
The InChIKey is NPJYQXHYBQQMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F6O4S/c1-3-41-23-11-7-5-9-21(23)27-19(17-39)13-15-25(29(27)31(33,34)35)43-26-16-14-20(18-40)28(30(26)32(36,37)38)22-10-6-8-12-24(22)42-4-2/h5-18H,3-4H2,1-2H3.
What are the key properties of 2-(2-ethoxyphenyl)-4-[3-(2-ethoxyphenyl)-4-formyl-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)benzaldehyde?
2-(2-ethoxyphenyl)-4-[3-(2-ethoxyphenyl)-4-formyl-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)benzaldehyde has a molecular weight of 618.60 g/mol, XLogP of 9.63, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyphenyl)-4-[3-(2-ethoxyphenyl)-4-formyl-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 87955836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).