methyl 6-cyano-7-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

C26H19F3N2O5 — CID 67080778

IUPACmethyl 6-cyano-7-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3)c(C#N)cc21
InChIInChI=1S/C26H19F3N2O5/c1-34-25(33)20-9-10-35-23-13-22(16(14-30)11-21(20)23)36-19-7-5-15(6-8-19)24(32)31-18-4-2-3-17(12-18)26(27,28)29/h2-8,11-13,20H,9-10H2,1H3,(H,31,32)
InChIKeyUGSVLDXMIHPBON-UHFFFAOYSA-N
MW496.44 g/mol
LogP5.66
Rot. Bonds5

About methyl 6-cyano-7-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

methyl 6-cyano-7-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 67080778) has the molecular formula C26H19F3N2O5 and a molecular weight of 496.44 g/mol. Its IUPAC name is methyl 6-cyano-7-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-cyano-7-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID67080778
Molecular FormulaC26H19F3N2O5
Molecular Weight496.44 g/mol
Exact Mass496.12
IUPAC Namemethyl 6-cyano-7-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3)c(C#N)cc21
InChIInChI=1S/C26H19F3N2O5/c1-34-25(33)20-9-10-35-23-13-22(16(14-30)11-21(20)23)36-19-7-5-15(6-8-19)24(32)31-18-4-2-3-17(12-18)26(27,28)29/h2-8,11-13,20H,9-10H2,1H3,(H,31,32)
InChIKeyUGSVLDXMIHPBON-UHFFFAOYSA-N
XLogP5.66
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-cyano-7-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of methyl 6-cyano-7-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 67080778) is methyl 6-cyano-7-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for methyl 6-cyano-7-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for methyl 6-cyano-7-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is COC(=O)C1CCOc2cc(Oc3ccc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3)c(C#N)cc21.
What is the InChIKey of methyl 6-cyano-7-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is UGSVLDXMIHPBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O5/c1-34-25(33)20-9-10-35-23-13-22(16(14-30)11-21(20)23)36-19-7-5-15(6-8-19)24(32)31-18-4-2-3-17(12-18)26(27,28)29/h2-8,11-13,20H,9-10H2,1H3,(H,31,32).
What are the key properties of methyl 6-cyano-7-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
methyl 6-cyano-7-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 496.44 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyano-7-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 67080778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).