methyl 2-[6-(diethylamino)-2-[N-ethyl-3-(2,2,2-trifluoroethyl)anilino]-9H-xanthen-9-yl]benzoate

C35H35F3N2O3 — CID 57187676

IUPACmethyl 2-[6-(diethylamino)-2-[N-ethyl-3-(2,2,2-trifluoroethyl)anilino]-9H-xanthen-9-yl]benzoate
SMILESCCN(CC)c1ccc2c(c1)Oc1ccc(N(CC)c3cccc(CC(F)(F)F)c3)cc1C2c1ccccc1C(=O)OC
InChIInChI=1S/C35H35F3N2O3/c1-5-39(6-2)24-15-17-29-32(21-24)43-31-18-16-26(40(7-3)25-12-10-11-23(19-25)22-35(36,37)38)20-30(31)33(29)27-13-8-9-14-28(27)34(41)42-4/h8-21,33H,5-7,22H2,1-4H3
InChIKeyQPWYZPQESRWHRG-UHFFFAOYSA-N
MW588.67 g/mol
LogP8.87
Rot. Bonds9

About methyl 2-[6-(diethylamino)-2-[N-ethyl-3-(2,2,2-trifluoroethyl)anilino]-9H-xanthen-9-yl]benzoate

methyl 2-[6-(diethylamino)-2-[N-ethyl-3-(2,2,2-trifluoroethyl)anilino]-9H-xanthen-9-yl]benzoate (PubChem CID 57187676) has the molecular formula C35H35F3N2O3 and a molecular weight of 588.67 g/mol. Its IUPAC name is methyl 2-[6-(diethylamino)-2-[N-ethyl-3-(2,2,2-trifluoroethyl)anilino]-9H-xanthen-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[6-(diethylamino)-2-[N-ethyl-3-(2,2,2-trifluoroethyl)anilino]-9H-xanthen-9-yl]benzoate
PubChem CID57187676
Molecular FormulaC35H35F3N2O3
Molecular Weight588.67 g/mol
Exact Mass588.26
IUPAC Namemethyl 2-[6-(diethylamino)-2-[N-ethyl-3-(2,2,2-trifluoroethyl)anilino]-9H-xanthen-9-yl]benzoate
SMILESCCN(CC)c1ccc2c(c1)Oc1ccc(N(CC)c3cccc(CC(F)(F)F)c3)cc1C2c1ccccc1C(=O)OC
InChIInChI=1S/C35H35F3N2O3/c1-5-39(6-2)24-15-17-29-32(21-24)43-31-18-16-26(40(7-3)25-12-10-11-23(19-25)22-35(36,37)38)20-30(31)33(29)27-13-8-9-14-28(27)34(41)42-4/h8-21,33H,5-7,22H2,1-4H3
InChIKeyQPWYZPQESRWHRG-UHFFFAOYSA-N
XLogP8.87
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.67
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[6-(diethylamino)-2-[N-ethyl-3-(2,2,2-trifluoroethyl)anilino]-9H-xanthen-9-yl]benzoate with MolForge

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Related Compounds

methyl 2-(9H-xanthen-9-yl)benzoate
CID 19816670
methyl 2-[6-(dibutylamino)-3-methyl-2-pyrrolidin-1-yl-9H-xanthen-9-yl]benzoate
CID 19795474
methyl 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
CID 15100211
trityl 2-[6-(diethylamino)-2-(2,6-dimethylanilino)-3-methyl-9H-xanthen-9-yl]benzoate
CID 139607722
ethyl 2-[2-chloro-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]benzoate
CID 18506617
phenyl 4-[butyl-[6-(diethylamino)-9-[2-(ethoxymethyl)phenyl]-9H-xanthen-2-yl]amino]benzenesulfonate
CID 57171724
[3,6-bis(diethylamino)-9H-xanthen-9-yl]-(2-methylphenyl)methanone
CID 70402921
[7-butyl-9-(2-methoxycarbonylphenyl)-9H-xanthen-3-yl]-(4-cyanoanilino)-diethylazanium
CID 54413163
methyl 2-amino-5-[benzyl(ethyl)amino]benzoate
CID 61307302
[9-(2-carboxyphenyl)-6-(diethylamino)-4,9-dihydroxanthen-3-ylidene]-diethylazanium chloride
CID 90356959
3-[3-(diethylamino)phenyl]-2,2-dimethylpropanoic acid
CID 117376875
2-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoic acid
CID 90993350

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(diethylamino)-2-[N-ethyl-3-(2,2,2-trifluoroethyl)anilino]-9H-xanthen-9-yl]benzoate?
The IUPAC name of methyl 2-[6-(diethylamino)-2-[N-ethyl-3-(2,2,2-trifluoroethyl)anilino]-9H-xanthen-9-yl]benzoate (CID 57187676) is methyl 2-[6-(diethylamino)-2-[N-ethyl-3-(2,2,2-trifluoroethyl)anilino]-9H-xanthen-9-yl]benzoate.
What is the SMILES notation for methyl 2-[6-(diethylamino)-2-[N-ethyl-3-(2,2,2-trifluoroethyl)anilino]-9H-xanthen-9-yl]benzoate?
The canonical SMILES for methyl 2-[6-(diethylamino)-2-[N-ethyl-3-(2,2,2-trifluoroethyl)anilino]-9H-xanthen-9-yl]benzoate is CCN(CC)c1ccc2c(c1)Oc1ccc(N(CC)c3cccc(CC(F)(F)F)c3)cc1C2c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[6-(diethylamino)-2-[N-ethyl-3-(2,2,2-trifluoroethyl)anilino]-9H-xanthen-9-yl]benzoate?
The InChIKey is QPWYZPQESRWHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N2O3/c1-5-39(6-2)24-15-17-29-32(21-24)43-31-18-16-26(40(7-3)25-12-10-11-23(19-25)22-35(36,37)38)20-30(31)33(29)27-13-8-9-14-28(27)34(41)42-4/h8-21,33H,5-7,22H2,1-4H3.
What are the key properties of methyl 2-[6-(diethylamino)-2-[N-ethyl-3-(2,2,2-trifluoroethyl)anilino]-9H-xanthen-9-yl]benzoate?
methyl 2-[6-(diethylamino)-2-[N-ethyl-3-(2,2,2-trifluoroethyl)anilino]-9H-xanthen-9-yl]benzoate has a molecular weight of 588.67 g/mol, XLogP of 8.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(diethylamino)-2-[N-ethyl-3-(2,2,2-trifluoroethyl)anilino]-9H-xanthen-9-yl]benzoate is sourced from PubChem (CID 57187676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).