methyl 5-methoxy-3-oxo-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]-1H-indene-2-carboxylate

C21H20F3NO5 — CID 122377038

IUPACmethyl 5-methoxy-3-oxo-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]-1H-indene-2-carboxylate
SMILESCOC(=O)C1(C(Nc2ccc(OC)cc2)C(F)(F)F)Cc2ccc(OC)cc2C1=O
InChIInChI=1S/C21H20F3NO5/c1-28-14-8-5-13(6-9-14)25-18(21(22,23)24)20(19(27)30-3)11-12-4-7-15(29-2)10-16(12)17(20)26/h4-10,18,25H,11H2,1-3H3
InChIKeyIBQNITGUAJURPF-UHFFFAOYSA-N
MW423.39 g/mol
LogP3.64
Rot. Bonds6

About methyl 5-methoxy-3-oxo-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]-1H-indene-2-carboxylate

methyl 5-methoxy-3-oxo-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]-1H-indene-2-carboxylate (PubChem CID 122377038) has the molecular formula C21H20F3NO5 and a molecular weight of 423.39 g/mol. Its IUPAC name is methyl 5-methoxy-3-oxo-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methoxy-3-oxo-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]-1H-indene-2-carboxylate
PubChem CID122377038
Molecular FormulaC21H20F3NO5
Molecular Weight423.39 g/mol
Exact Mass423.13
IUPAC Namemethyl 5-methoxy-3-oxo-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]-1H-indene-2-carboxylate
SMILESCOC(=O)C1(C(Nc2ccc(OC)cc2)C(F)(F)F)Cc2ccc(OC)cc2C1=O
InChIInChI=1S/C21H20F3NO5/c1-28-14-8-5-13(6-9-14)25-18(21(22,23)24)20(19(27)30-3)11-12-4-7-15(29-2)10-16(12)17(20)26/h4-10,18,25H,11H2,1-3H3
InChIKeyIBQNITGUAJURPF-UHFFFAOYSA-N
XLogP3.64
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-3-oxo-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]-1H-indene-2-carboxylate?
The IUPAC name of methyl 5-methoxy-3-oxo-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]-1H-indene-2-carboxylate (CID 122377038) is methyl 5-methoxy-3-oxo-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]-1H-indene-2-carboxylate.
What is the SMILES notation for methyl 5-methoxy-3-oxo-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]-1H-indene-2-carboxylate?
The canonical SMILES for methyl 5-methoxy-3-oxo-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]-1H-indene-2-carboxylate is COC(=O)C1(C(Nc2ccc(OC)cc2)C(F)(F)F)Cc2ccc(OC)cc2C1=O.
What is the InChIKey of methyl 5-methoxy-3-oxo-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]-1H-indene-2-carboxylate?
The InChIKey is IBQNITGUAJURPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO5/c1-28-14-8-5-13(6-9-14)25-18(21(22,23)24)20(19(27)30-3)11-12-4-7-15(29-2)10-16(12)17(20)26/h4-10,18,25H,11H2,1-3H3.
What are the key properties of methyl 5-methoxy-3-oxo-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]-1H-indene-2-carboxylate?
methyl 5-methoxy-3-oxo-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]-1H-indene-2-carboxylate has a molecular weight of 423.39 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-3-oxo-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]-1H-indene-2-carboxylate is sourced from PubChem (CID 122377038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).