ethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)carbamoylamino]-2-phenylpropanoate

C18H17F3N2O4 — CID 3414134

IUPACethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)carbamoylamino]-2-phenylpropanoate
SMILESCCOC(=O)C(NC(=O)Nc1ccc(O)cc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H17F3N2O4/c1-2-27-15(25)17(18(19,20)21,12-6-4-3-5-7-12)23-16(26)22-13-8-10-14(24)11-9-13/h3-11,24H,2H2,1H3,(H2,22,23,26)
InChIKeyXNQRDTCMTZHLJL-UHFFFAOYSA-N
MW382.34 g/mol
LogP3.53
Rot. Bonds5

About ethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)carbamoylamino]-2-phenylpropanoate

ethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)carbamoylamino]-2-phenylpropanoate (PubChem CID 3414134) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)carbamoylamino]-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)carbamoylamino]-2-phenylpropanoate
PubChem CID3414134
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC Nameethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)carbamoylamino]-2-phenylpropanoate
SMILESCCOC(=O)C(NC(=O)Nc1ccc(O)cc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H17F3N2O4/c1-2-27-15(25)17(18(19,20)21,12-6-4-3-5-7-12)23-16(26)22-13-8-10-14(24)11-9-13/h3-11,24H,2H2,1H3,(H2,22,23,26)
InChIKeyXNQRDTCMTZHLJL-UHFFFAOYSA-N
XLogP3.53
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)carbamoylamino]-2-phenylpropanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)carbamoylamino]-2-phenylpropanoate (CID 3414134) is ethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)carbamoylamino]-2-phenylpropanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)carbamoylamino]-2-phenylpropanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)carbamoylamino]-2-phenylpropanoate is CCOC(=O)C(NC(=O)Nc1ccc(O)cc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)carbamoylamino]-2-phenylpropanoate?
The InChIKey is XNQRDTCMTZHLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c1-2-27-15(25)17(18(19,20)21,12-6-4-3-5-7-12)23-16(26)22-13-8-10-14(24)11-9-13/h3-11,24H,2H2,1H3,(H2,22,23,26).
What are the key properties of ethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)carbamoylamino]-2-phenylpropanoate?
ethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)carbamoylamino]-2-phenylpropanoate has a molecular weight of 382.34 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-[(4-hydroxyphenyl)carbamoylamino]-2-phenylpropanoate is sourced from PubChem (CID 3414134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).