[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] cyclopropanecarboxylate

C20H13F3O4 — CID 2036381

IUPAC[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] cyclopropanecarboxylate
SMILESO=C(Oc1ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc2c1)C1CC1
InChIInChI=1S/C20H13F3O4/c21-20(22,23)18-16(11-4-2-1-3-5-11)17(24)14-9-8-13(10-15(14)27-18)26-19(25)12-6-7-12/h1-5,8-10,12H,6-7H2
InChIKeyQZOFXTUSTILGMW-UHFFFAOYSA-N
MW374.31 g/mol
LogP4.79
Rot. Bonds3

About [4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] cyclopropanecarboxylate

[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] cyclopropanecarboxylate (PubChem CID 2036381) has the molecular formula C20H13F3O4 and a molecular weight of 374.31 g/mol. Its IUPAC name is [4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] cyclopropanecarboxylate
PubChem CID2036381
Molecular FormulaC20H13F3O4
Molecular Weight374.31 g/mol
Exact Mass374.08
IUPAC Name[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] cyclopropanecarboxylate
SMILESO=C(Oc1ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc2c1)C1CC1
InChIInChI=1S/C20H13F3O4/c21-20(22,23)18-16(11-4-2-1-3-5-11)17(24)14-9-8-13(10-15(14)27-18)26-19(25)12-6-7-12/h1-5,8-10,12H,6-7H2
InChIKeyQZOFXTUSTILGMW-UHFFFAOYSA-N
XLogP4.79
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 746442
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate
CID 2044468
4-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxybutanoic acid
CID 20989366
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate
CID 110274424
prop-2-enyl 2-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 3396308
7-[(4-bromophenyl)methoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 3572340
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloropropanoate
CID 110274725
7-[2-hydroxy-2-(propan-2-ylamino)propoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 70448638
[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate
CID 95398349
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-chlorobenzoate
CID 95398549
[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1,3-benzodioxole-5-carboxylate
CID 2024782
[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 3701750

Frequently Asked Questions

What is the IUPAC name of [4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] cyclopropanecarboxylate?
The IUPAC name of [4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] cyclopropanecarboxylate (CID 2036381) is [4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] cyclopropanecarboxylate.
What is the SMILES notation for [4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] cyclopropanecarboxylate?
The canonical SMILES for [4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] cyclopropanecarboxylate is O=C(Oc1ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc2c1)C1CC1.
What is the InChIKey of [4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] cyclopropanecarboxylate?
The InChIKey is QZOFXTUSTILGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3O4/c21-20(22,23)18-16(11-4-2-1-3-5-11)17(24)14-9-8-13(10-15(14)27-18)26-19(25)12-6-7-12/h1-5,8-10,12H,6-7H2.
What are the key properties of [4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] cyclopropanecarboxylate?
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] cyclopropanecarboxylate has a molecular weight of 374.31 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] cyclopropanecarboxylate is sourced from PubChem (CID 2036381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).