(E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-2-(trifluoromethyl)phenyl]prop-2-enoic acid

C17H20F3NO5 — CID 175665851

IUPAC(E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-2-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)NCCOc1ccc(/C=C/C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C17H20F3NO5/c1-16(2,3)26-15(24)21-8-9-25-12-6-4-11(5-7-14(22)23)13(10-12)17(18,19)20/h4-7,10H,8-9H2,1-3H3,(H,21,24)(H,22,23)/b7-5+
InChIKeyHMUUIQBMCKNQPM-FNORWQNLSA-N
MW375.34 g/mol
LogP3.71
Rot. Bonds6

About (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-2-(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-2-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 175665851) has the molecular formula C17H20F3NO5 and a molecular weight of 375.34 g/mol. Its IUPAC name is (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-2-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-2-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID175665851
Molecular FormulaC17H20F3NO5
Molecular Weight375.34 g/mol
Exact Mass375.13
IUPAC Name(E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-2-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)NCCOc1ccc(/C=C/C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C17H20F3NO5/c1-16(2,3)26-15(24)21-8-9-25-12-6-4-11(5-7-14(22)23)13(10-12)17(18,19)20/h4-7,10H,8-9H2,1-3H3,(H,21,24)(H,22,23)/b7-5+
InChIKeyHMUUIQBMCKNQPM-FNORWQNLSA-N
XLogP3.71
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenoxy]ethyl]carbamate
CID 146026892
tert-butyl N-[2-(2-chloroquinolin-6-yl)oxyethyl]carbamate
CID 156619972
(E)-3-[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 175665845
tert-butyl N-[2-(2-bromoquinazolin-6-yl)oxyethyl]carbamate
CID 86669526
tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate
CID 122667217
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)benzaldehyde
CID 115942150
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
tert-butyl N-[2-(4-amino-3-chlorophenoxy)ethyl]carbamate
CID 134180761
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-2-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 175665851) is (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-2-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-2-(trifluoromethyl)phenyl]prop-2-enoic acid is CC(C)(C)OC(=O)NCCOc1ccc(/C=C/C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is HMUUIQBMCKNQPM-FNORWQNLSA-N. The full InChI is InChI=1S/C17H20F3NO5/c1-16(2,3)26-15(24)21-8-9-25-12-6-4-11(5-7-14(22)23)13(10-12)17(18,19)20/h4-7,10H,8-9H2,1-3H3,(H,21,24)(H,22,23)/b7-5+.
What are the key properties of (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-2-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 375.34 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-2-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 175665851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).