ethyl 4-[7-(diphenylcarbamoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate

C32H22F3NO7 — CID 4631054

IUPACethyl 4-[7-(diphenylcarbamoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
SMILESCCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3c2=O)cc1
InChIInChI=1S/C32H22F3NO7/c1-2-40-30(38)20-13-15-23(16-14-20)41-28-27(37)25-18-17-24(19-26(25)43-29(28)32(33,34)35)42-31(39)36(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-19H,2H2,1H3
InChIKeyLZKAYIONPYQIIH-UHFFFAOYSA-N
MW589.52 g/mol
LogP8.12
Rot. Bonds7

About ethyl 4-[7-(diphenylcarbamoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate

ethyl 4-[7-(diphenylcarbamoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate (PubChem CID 4631054) has the molecular formula C32H22F3NO7 and a molecular weight of 589.52 g/mol. Its IUPAC name is ethyl 4-[7-(diphenylcarbamoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate.

Molecular Properties

Compound Nameethyl 4-[7-(diphenylcarbamoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
PubChem CID4631054
Molecular FormulaC32H22F3NO7
Molecular Weight589.52 g/mol
Exact Mass589.13
IUPAC Nameethyl 4-[7-(diphenylcarbamoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
SMILESCCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3c2=O)cc1
InChIInChI=1S/C32H22F3NO7/c1-2-40-30(38)20-13-15-23(16-14-20)41-28-27(37)25-18-17-24(19-26(25)43-29(28)32(33,34)35)42-31(39)36(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-19H,2H2,1H3
InChIKeyLZKAYIONPYQIIH-UHFFFAOYSA-N
XLogP8.12
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.52
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[7-(diphenylcarbamoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate with MolForge

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Related Compounds

[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] N,N-diphenylcarbamate
CID 2044143
[3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397751
ethyl 4-[7-[(2-chlorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398590
ethyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398773
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate
CID 21204102
[4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397752
methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 2017757
7-methoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 746340
7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 2315896
methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 110275224
[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate
CID 2002161
[4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate
CID 1036412

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-(diphenylcarbamoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The IUPAC name of ethyl 4-[7-(diphenylcarbamoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate (CID 4631054) is ethyl 4-[7-(diphenylcarbamoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate.
What is the SMILES notation for ethyl 4-[7-(diphenylcarbamoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The canonical SMILES for ethyl 4-[7-(diphenylcarbamoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate is CCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)N(c4ccccc4)c4ccccc4)ccc3c2=O)cc1.
What is the InChIKey of ethyl 4-[7-(diphenylcarbamoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The InChIKey is LZKAYIONPYQIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F3NO7/c1-2-40-30(38)20-13-15-23(16-14-20)41-28-27(37)25-18-17-24(19-26(25)43-29(28)32(33,34)35)42-31(39)36(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-19H,2H2,1H3.
What are the key properties of ethyl 4-[7-(diphenylcarbamoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
ethyl 4-[7-(diphenylcarbamoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate has a molecular weight of 589.52 g/mol, XLogP of 8.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-(diphenylcarbamoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate is sourced from PubChem (CID 4631054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).