2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde

C26H22Cl2F3NO4 — CID 143888566

IUPAC2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde
SMILESC=O.O=C(O)C1(Nc2ccc(C(F)(F)F)c(OCCc3cc(Cl)ccc3Cl)c2)Cc2ccccc2C1
InChIInChI=1S/C25H20Cl2F3NO3.CH2O/c26-18-5-8-21(27)15(11-18)9-10-34-22-12-19(6-7-20(22)25(28,29)30)31-24(23(32)33)13-16-3-1-2-4-17(16)14-24;1-2/h1-8,11-12,31H,9-10,13-14H2,(H,32,33);1H2
InChIKeyHUACPMGIWZJAKM-UHFFFAOYSA-N
MW540.37 g/mol
LogP6.48
Rot. Bonds7

About 2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde

2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde (PubChem CID 143888566) has the molecular formula C26H22Cl2F3NO4 and a molecular weight of 540.37 g/mol. Its IUPAC name is 2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde.

Molecular Properties

Compound Name2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde
PubChem CID143888566
Molecular FormulaC26H22Cl2F3NO4
Molecular Weight540.37 g/mol
Exact Mass539.09
IUPAC Name2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde
SMILESC=O.O=C(O)C1(Nc2ccc(C(F)(F)F)c(OCCc3cc(Cl)ccc3Cl)c2)Cc2ccccc2C1
InChIInChI=1S/C25H20Cl2F3NO3.CH2O/c26-18-5-8-21(27)15(11-18)9-10-34-22-12-19(6-7-20(22)25(28,29)30)31-24(23(32)33)13-16-3-1-2-4-17(16)14-24;1-2/h1-8,11-12,31H,9-10,13-14H2,(H,32,33);1H2
InChIKeyHUACPMGIWZJAKM-UHFFFAOYSA-N
XLogP6.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.37
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde?
The IUPAC name of 2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde (CID 143888566) is 2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde.
What is the SMILES notation for 2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde?
The canonical SMILES for 2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde is C=O.O=C(O)C1(Nc2ccc(C(F)(F)F)c(OCCc3cc(Cl)ccc3Cl)c2)Cc2ccccc2C1.
What is the InChIKey of 2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde?
The InChIKey is HUACPMGIWZJAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F3NO3.CH2O/c26-18-5-8-21(27)15(11-18)9-10-34-22-12-19(6-7-20(22)25(28,29)30)31-24(23(32)33)13-16-3-1-2-4-17(16)14-24;1-2/h1-8,11-12,31H,9-10,13-14H2,(H,32,33);1H2.
What are the key properties of 2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde?
2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde has a molecular weight of 540.37 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,5-dichlorophenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid;formaldehyde is sourced from PubChem (CID 143888566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).