ethyl 4-(4-aminophenoxy)pyridine-2-carboxylate;ethyl 4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]pyridine-2-carboxylate;phenyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate

C52H45Cl2F3N4O9 — CID 158643015

IUPACethyl 4-(4-aminophenoxy)pyridine-2-carboxylate;ethyl 4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]pyridine-2-carboxylate;phenyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
SMILESCCOC(=O)c1cc(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C)c3)cc2)ccn1.CCOC(=O)c1cc(Oc2ccc(N)cc2)ccn1.O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Oc1ccccc1
InChIInChI=1S/C24H22ClNO4.C14H9ClF3NO2.C14H14N2O3/c1-3-29-24(28)23-15-21(10-11-26-23)30-20-7-4-17(5-8-20)13-19(27)14-18-6-9-22(25)16(2)12-18;15-12-7-6-9(8-11(12)14(16,17)18)19-13(20)21-10-4-2-1-3-5-10;1-2-18-14(17)13-9-12(7-8-16-13)19-11-5-3-10(15)4-6-11/h4-12,15H,3,13-14H2,1-2H3;1-8H,(H,19,20);3-9H,2,15H2,1H3
InChIKeyIAPVEOWAIZTBDM-UHFFFAOYSA-N
MW997.85 g/mol
LogP12.97
Rot. Bonds14

About ethyl 4-(4-aminophenoxy)pyridine-2-carboxylate;ethyl 4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]pyridine-2-carboxylate;phenyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate

ethyl 4-(4-aminophenoxy)pyridine-2-carboxylate;ethyl 4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]pyridine-2-carboxylate;phenyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate (PubChem CID 158643015) has the molecular formula C52H45Cl2F3N4O9 and a molecular weight of 997.85 g/mol. Its IUPAC name is ethyl 4-(4-aminophenoxy)pyridine-2-carboxylate;ethyl 4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]pyridine-2-carboxylate;phenyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nameethyl 4-(4-aminophenoxy)pyridine-2-carboxylate;ethyl 4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]pyridine-2-carboxylate;phenyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
PubChem CID158643015
Molecular FormulaC52H45Cl2F3N4O9
Molecular Weight997.85 g/mol
Exact Mass996.25
IUPAC Nameethyl 4-(4-aminophenoxy)pyridine-2-carboxylate;ethyl 4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]pyridine-2-carboxylate;phenyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
SMILESCCOC(=O)c1cc(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C)c3)cc2)ccn1.CCOC(=O)c1cc(Oc2ccc(N)cc2)ccn1.O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Oc1ccccc1
InChIInChI=1S/C24H22ClNO4.C14H9ClF3NO2.C14H14N2O3/c1-3-29-24(28)23-15-21(10-11-26-23)30-20-7-4-17(5-8-20)13-19(27)14-18-6-9-22(25)16(2)12-18;15-12-7-6-9(8-11(12)14(16,17)18)19-13(20)21-10-4-2-1-3-5-10;1-2-18-14(17)13-9-12(7-8-16-13)19-11-5-3-10(15)4-6-11/h4-12,15H,3,13-14H2,1-2H3;1-8H,(H,19,20);3-9H,2,15H2,1H3
InChIKeyIAPVEOWAIZTBDM-UHFFFAOYSA-N
XLogP12.97
TPSA178.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.85
LogP ≤ 512.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 4-(4-aminophenoxy)pyridine-2-carboxylate;ethyl 4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]pyridine-2-carboxylate;phenyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate with MolForge

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Related Compounds

Methyl 4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)picolinate
CID 10217230
Tert-butyl 4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)picolinate
CID 57541570
4-[4-[3-[4-Chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carboxylic acid
CID 58674483
4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
CID 58674676
Butyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carboxylate
CID 68247606
Butyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate
CID 68248580
4-[4-[[2-[4-Chloro-3-(trifluoromethyl)phenyl]-2-oxoacetyl]amino]phenoxy]pyridine-2-carboxylic acid
CID 69573297
Carbamoyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-methylamino]phenoxy]pyridine-2-carboxylate
CID 90884687
Carbamoyl 4-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyridine-2-carboxylate
CID 90938890
tert-butyl N-[[2-[2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-[[3-(1,1-difluoroethyl)phenyl]methylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(2-phenoxyethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-pyridin-2-ylbutanoyl)phenyl]phenyl]methyl]carbamate
CID 91257404
Carbamoyl 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]pyridine-2-carboxylate
CID 91263736
Carbamoyl 4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-oxo-1,3,5-triazinan-1-yl]-3-fluorophenoxy]pyridine-2-carboxylate
CID 91534840

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-aminophenoxy)pyridine-2-carboxylate;ethyl 4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]pyridine-2-carboxylate;phenyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of ethyl 4-(4-aminophenoxy)pyridine-2-carboxylate;ethyl 4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]pyridine-2-carboxylate;phenyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate (CID 158643015) is ethyl 4-(4-aminophenoxy)pyridine-2-carboxylate;ethyl 4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]pyridine-2-carboxylate;phenyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for ethyl 4-(4-aminophenoxy)pyridine-2-carboxylate;ethyl 4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]pyridine-2-carboxylate;phenyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for ethyl 4-(4-aminophenoxy)pyridine-2-carboxylate;ethyl 4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]pyridine-2-carboxylate;phenyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate is CCOC(=O)c1cc(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C)c3)cc2)ccn1.CCOC(=O)c1cc(Oc2ccc(N)cc2)ccn1.O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Oc1ccccc1.
What is the InChIKey of ethyl 4-(4-aminophenoxy)pyridine-2-carboxylate;ethyl 4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]pyridine-2-carboxylate;phenyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is IAPVEOWAIZTBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO4.C14H9ClF3NO2.C14H14N2O3/c1-3-29-24(28)23-15-21(10-11-26-23)30-20-7-4-17(5-8-20)13-19(27)14-18-6-9-22(25)16(2)12-18;15-12-7-6-9(8-11(12)14(16,17)18)19-13(20)21-10-4-2-1-3-5-10;1-2-18-14(17)13-9-12(7-8-16-13)19-11-5-3-10(15)4-6-11/h4-12,15H,3,13-14H2,1-2H3;1-8H,(H,19,20);3-9H,2,15H2,1H3.
What are the key properties of ethyl 4-(4-aminophenoxy)pyridine-2-carboxylate;ethyl 4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]pyridine-2-carboxylate;phenyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
ethyl 4-(4-aminophenoxy)pyridine-2-carboxylate;ethyl 4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]pyridine-2-carboxylate;phenyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 997.85 g/mol, XLogP of 12.97, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-aminophenoxy)pyridine-2-carboxylate;ethyl 4-[4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]phenoxy]pyridine-2-carboxylate;phenyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 158643015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).