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

C27H26F3NO4 — CID 143888589

IUPACformaldehyde;2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid
SMILESC=O.Cc1cccc(CCOc2cc(NC3(C(=O)O)Cc4ccccc4C3)ccc2C(F)(F)F)c1
InChIInChI=1S/C26H24F3NO3.CH2O/c1-17-5-4-6-18(13-17)11-12-33-23-14-21(9-10-22(23)26(27,28)29)30-25(24(31)32)15-19-7-2-3-8-20(19)16-25;1-2/h2-10,13-14,30H,11-12,15-16H2,1H3,(H,31,32);1H2
InChIKeyKCNWVGHIDDFDNS-UHFFFAOYSA-N
MW485.50 g/mol
LogP5.48
Rot. Bonds7

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

formaldehyde;2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 143888589) has the molecular formula C27H26F3NO4 and a molecular weight of 485.50 g/mol. Its IUPAC name is formaldehyde;2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Nameformaldehyde;2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID143888589
Molecular FormulaC27H26F3NO4
Molecular Weight485.50 g/mol
Exact Mass485.18
IUPAC Nameformaldehyde;2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid
SMILESC=O.Cc1cccc(CCOc2cc(NC3(C(=O)O)Cc4ccccc4C3)ccc2C(F)(F)F)c1
InChIInChI=1S/C26H24F3NO3.CH2O/c1-17-5-4-6-18(13-17)11-12-33-23-14-21(9-10-22(23)26(27,28)29)30-25(24(31)32)15-19-7-2-3-8-20(19)16-25;1-2/h2-10,13-14,30H,11-12,15-16H2,1H3,(H,31,32);1H2
InChIKeyKCNWVGHIDDFDNS-UHFFFAOYSA-N
XLogP5.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of formaldehyde;2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of formaldehyde;2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid (CID 143888589) is formaldehyde;2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for formaldehyde;2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for formaldehyde;2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid is C=O.Cc1cccc(CCOc2cc(NC3(C(=O)O)Cc4ccccc4C3)ccc2C(F)(F)F)c1.
What is the InChIKey of formaldehyde;2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is KCNWVGHIDDFDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO3.CH2O/c1-17-5-4-6-18(13-17)11-12-33-23-14-21(9-10-22(23)26(27,28)29)30-25(24(31)32)15-19-7-2-3-8-20(19)16-25;1-2/h2-10,13-14,30H,11-12,15-16H2,1H3,(H,31,32);1H2.
What are the key properties of formaldehyde;2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid?
formaldehyde;2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 485.50 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;2-[3-[2-(3-methylphenyl)ethoxy]-4-(trifluoromethyl)anilino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 143888589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).