[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate

C25H14F3NO7 — CID 2321137

IUPAC[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1
InChIInChI=1S/C25H14F3NO7/c26-25(27,28)24-23(35-17-7-2-1-3-8-17)22(31)19-11-10-18(14-20(19)36-24)34-21(30)12-9-15-5-4-6-16(13-15)29(32)33/h1-14H/b12-9+
InChIKeyHTDQHSBVEXHLBQ-FMIVXFBMSA-N
MW497.38 g/mol
LogP6.13
Rot. Bonds6

About [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate

[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 2321137) has the molecular formula C25H14F3NO7 and a molecular weight of 497.38 g/mol. Its IUPAC name is [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID2321137
Molecular FormulaC25H14F3NO7
Molecular Weight497.38 g/mol
Exact Mass497.07
IUPAC Name[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1
InChIInChI=1S/C25H14F3NO7/c26-25(27,28)24-23(35-17-7-2-1-3-8-17)22(31)19-11-10-18(14-20(19)36-24)34-21(30)12-9-15-5-4-6-16(13-15)29(32)33/h1-14H/b12-9+
InChIKeyHTDQHSBVEXHLBQ-FMIVXFBMSA-N
XLogP6.13
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.38
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(2-chlorophenoxy)-4-oxochromen-7-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 2792846
[3-(2-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 4146180
[3-(4-chloro-3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 3680436
[2-(4-chlorophenyl)-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 4190669
[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] N,N-diphenylcarbamate
CID 2044143
7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 2315896
1-O-tert-butyl 2-O-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] pyrrolidine-1,2-dicarboxylate
CID 3822436
[4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate
CID 1036412
(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
CID 723868
(4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8764606
[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 3701750
(8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 19172540

Frequently Asked Questions

What is the IUPAC name of [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 2321137) is [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1.
What is the InChIKey of [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is HTDQHSBVEXHLBQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H14F3NO7/c26-25(27,28)24-23(35-17-7-2-1-3-8-17)22(31)19-11-10-18(14-20(19)36-24)34-21(30)12-9-15-5-4-6-16(13-15)29(32)33/h1-14H/b12-9+.
What are the key properties of [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 497.38 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2321137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).