methyl 2-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]chromene-3-carboxylate

C19H13F3O5 — CID 86343169

IUPACmethyl 2-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]chromene-3-carboxylate
SMILESCOC(=O)c1cc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2oc1=O
InChIInChI=1S/C19H13F3O5/c1-25-17(23)15-8-12-4-7-14(9-16(12)27-18(15)24)26-10-11-2-5-13(6-3-11)19(20,21)22/h2-9H,10H2,1H3
InChIKeyXNWVOJUDLJKGCG-UHFFFAOYSA-N
MW378.30 g/mol
LogP4.18
Rot. Bonds4

About methyl 2-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]chromene-3-carboxylate

methyl 2-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]chromene-3-carboxylate (PubChem CID 86343169) has the molecular formula C19H13F3O5 and a molecular weight of 378.30 g/mol. Its IUPAC name is methyl 2-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]chromene-3-carboxylate
PubChem CID86343169
Molecular FormulaC19H13F3O5
Molecular Weight378.30 g/mol
Exact Mass378.07
IUPAC Namemethyl 2-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]chromene-3-carboxylate
SMILESCOC(=O)c1cc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2oc1=O
InChIInChI=1S/C19H13F3O5/c1-25-17(23)15-8-12-4-7-14(9-16(12)27-18(15)24)26-10-11-2-5-13(6-3-11)19(20,21)22/h2-9H,10H2,1H3
InChIKeyXNWVOJUDLJKGCG-UHFFFAOYSA-N
XLogP4.18
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]chromene-3-carboxylate?
The IUPAC name of methyl 2-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]chromene-3-carboxylate (CID 86343169) is methyl 2-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]chromene-3-carboxylate.
What is the SMILES notation for methyl 2-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]chromene-3-carboxylate?
The canonical SMILES for methyl 2-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]chromene-3-carboxylate is COC(=O)c1cc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2oc1=O.
What is the InChIKey of methyl 2-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]chromene-3-carboxylate?
The InChIKey is XNWVOJUDLJKGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3O5/c1-25-17(23)15-8-12-4-7-14(9-16(12)27-18(15)24)26-10-11-2-5-13(6-3-11)19(20,21)22/h2-9H,10H2,1H3.
What are the key properties of methyl 2-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]chromene-3-carboxylate?
methyl 2-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]chromene-3-carboxylate has a molecular weight of 378.30 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]chromene-3-carboxylate is sourced from PubChem (CID 86343169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).