methyl 2-[[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylate

C28H22F3NO4 — CID 67076275

IUPACmethyl 2-[[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(OC)c(C#Cc3ccc(C(F)(F)F)cc3)c2)Cc2ccccc2C1
InChIInChI=1S/C28H22F3NO4/c1-35-24-14-11-20(15-19(24)10-7-18-8-12-23(13-9-18)28(29,30)31)25(33)32-27(26(34)36-2)16-21-5-3-4-6-22(21)17-27/h3-6,8-9,11-15H,16-17H2,1-2H3,(H,32,33)
InChIKeyQCRRYZRBEUTFOY-UHFFFAOYSA-N
MW493.48 g/mol
LogP4.55
Rot. Bonds4

About methyl 2-[[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylate

methyl 2-[[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylate (PubChem CID 67076275) has the molecular formula C28H22F3NO4 and a molecular weight of 493.48 g/mol. Its IUPAC name is methyl 2-[[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylate
PubChem CID67076275
Molecular FormulaC28H22F3NO4
Molecular Weight493.48 g/mol
Exact Mass493.15
IUPAC Namemethyl 2-[[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(OC)c(C#Cc3ccc(C(F)(F)F)cc3)c2)Cc2ccccc2C1
InChIInChI=1S/C28H22F3NO4/c1-35-24-14-11-20(15-19(24)10-7-18-8-12-23(13-9-18)28(29,30)31)25(33)32-27(26(34)36-2)16-21-5-3-4-6-22(21)17-27/h3-6,8-9,11-15H,16-17H2,1-2H3,(H,32,33)
InChIKeyQCRRYZRBEUTFOY-UHFFFAOYSA-N
XLogP4.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylate?
The IUPAC name of methyl 2-[[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylate (CID 67076275) is methyl 2-[[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for methyl 2-[[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for methyl 2-[[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylate is COC(=O)C1(NC(=O)c2ccc(OC)c(C#Cc3ccc(C(F)(F)F)cc3)c2)Cc2ccccc2C1.
What is the InChIKey of methyl 2-[[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylate?
The InChIKey is QCRRYZRBEUTFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3NO4/c1-35-24-14-11-20(15-19(24)10-7-18-8-12-23(13-9-18)28(29,30)31)25(33)32-27(26(34)36-2)16-21-5-3-4-6-22(21)17-27/h3-6,8-9,11-15H,16-17H2,1-2H3,(H,32,33).
What are the key properties of methyl 2-[[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylate?
methyl 2-[[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylate has a molecular weight of 493.48 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 67076275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).