methyl 2-[4-[ethyl(phenoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

C19H18F3NO5 — CID 3331167

IUPACmethyl 2-[4-[ethyl(phenoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCN(C(=O)Oc1ccccc1)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1
InChIInChI=1S/C19H18F3NO5/c1-3-23(17(25)28-15-7-5-4-6-8-15)14-11-9-13(10-12-14)18(26,16(24)27-2)19(20,21)22/h4-12,26H,3H2,1-2H3
InChIKeyYDSQXYUHHFTNQE-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.63
Rot. Bonds5

About methyl 2-[4-[ethyl(phenoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

methyl 2-[4-[ethyl(phenoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 3331167) has the molecular formula C19H18F3NO5 and a molecular weight of 397.35 g/mol. Its IUPAC name is methyl 2-[4-[ethyl(phenoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[ethyl(phenoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID3331167
Molecular FormulaC19H18F3NO5
Molecular Weight397.35 g/mol
Exact Mass397.11
IUPAC Namemethyl 2-[4-[ethyl(phenoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCN(C(=O)Oc1ccccc1)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1
InChIInChI=1S/C19H18F3NO5/c1-3-23(17(25)28-15-7-5-4-6-8-15)14-11-9-13(10-12-14)18(26,16(24)27-2)19(20,21)22/h4-12,26H,3H2,1-2H3
InChIKeyYDSQXYUHHFTNQE-UHFFFAOYSA-N
XLogP3.63
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R)-2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2249283
ethyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829560
ethyl (2R)-2-[4-[ethyl-(2-phenoxyacetyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 7038683
methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
CID 3841925
methyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829556
methyl 2-[4-[(2,4-dichlorobenzoyl)-ethylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2831975
2-[[4-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)phenyl]-ethylcarbamoyl]benzoic acid
CID 4207543
methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate
CID 7013170
ethyl 2-[4-[ethyl-(4-fluorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 3761867
ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(phenylcarbamoyl)amino]phenyl]propanoate
CID 2817808
methyl N-ethyl-N-(4-phenylphenyl)carbamate;hydrochloride
CID 173118829
methyl 3,3,3-trifluoro-2-[4-[furan-2-carbonyl(methyl)amino]phenyl]-2-hydroxypropanoate
CID 3746517

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[ethyl(phenoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of methyl 2-[4-[ethyl(phenoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 3331167) is methyl 2-[4-[ethyl(phenoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-[4-[ethyl(phenoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for methyl 2-[4-[ethyl(phenoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is CCN(C(=O)Oc1ccccc1)c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[4-[ethyl(phenoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is YDSQXYUHHFTNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO5/c1-3-23(17(25)28-15-7-5-4-6-8-15)14-11-9-13(10-12-14)18(26,16(24)27-2)19(20,21)22/h4-12,26H,3H2,1-2H3.
What are the key properties of methyl 2-[4-[ethyl(phenoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
methyl 2-[4-[ethyl(phenoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 397.35 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[ethyl(phenoxycarbonyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 3331167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).