(E)-2,2-dimethyl-4-[7-[(1S)-2,2,2-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalen-2-yl]but-3-enoic acid

C23H26F3NO4 — CID 118257934

IUPAC(E)-2,2-dimethyl-4-[7-[(1S)-2,2,2-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalen-2-yl]but-3-enoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc2ccc(/C=C/C(C)(C)C(=O)O)cc2c1)C(F)(F)F
InChIInChI=1S/C23H26F3NO4/c1-21(2,3)31-20(30)27-18(23(24,25)26)16-9-8-15-7-6-14(12-17(15)13-16)10-11-22(4,5)19(28)29/h6-13,18H,1-5H3,(H,27,30)(H,28,29)/b11-10+/t18-/m0/s1
InChIKeyLXFRZZYZMGDOAO-ZGKFYVQTSA-N
MW437.46 g/mol
LogP6.09
Rot. Bonds5

About (E)-2,2-dimethyl-4-[7-[(1S)-2,2,2-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalen-2-yl]but-3-enoic acid

(E)-2,2-dimethyl-4-[7-[(1S)-2,2,2-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalen-2-yl]but-3-enoic acid (PubChem CID 118257934) has the molecular formula C23H26F3NO4 and a molecular weight of 437.46 g/mol. Its IUPAC name is (E)-2,2-dimethyl-4-[7-[(1S)-2,2,2-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalen-2-yl]but-3-enoic acid.

Molecular Properties

Compound Name(E)-2,2-dimethyl-4-[7-[(1S)-2,2,2-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalen-2-yl]but-3-enoic acid
PubChem CID118257934
Molecular FormulaC23H26F3NO4
Molecular Weight437.46 g/mol
Exact Mass437.18
IUPAC Name(E)-2,2-dimethyl-4-[7-[(1S)-2,2,2-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalen-2-yl]but-3-enoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc2ccc(/C=C/C(C)(C)C(=O)O)cc2c1)C(F)(F)F
InChIInChI=1S/C23H26F3NO4/c1-21(2,3)31-20(30)27-18(23(24,25)26)16-9-8-15-7-6-14(12-17(15)13-16)10-11-22(4,5)19(28)29/h6-13,18H,1-5H3,(H,27,30)(H,28,29)/b11-10+/t18-/m0/s1
InChIKeyLXFRZZYZMGDOAO-ZGKFYVQTSA-N
XLogP6.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.46
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (E)-2,2-dimethyl-4-[7-[(1S)-2,2,2-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalen-2-yl]but-3-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-naphthalen-2-ylethyl]carbamate
CID 102082022
tert-butyl N-[1-(4-bromophenyl)-2,2-difluorobut-3-enyl]carbamate
CID 25178274
(3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 121412414
(3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoic acid
CID 125457634
tert-butyl N-(1-naphthalen-2-ylethyl)carbamate
CID 70974235
(3R)-3-(4-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458102
tert-butyl N-[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethyl]carbamate
CID 170577042
tert-butyl N-[1-(3-amino-2-phenylindazol-6-yl)-2,2,2-trifluoroethyl]carbamate
CID 123689411
tert-butyl N-[(1S)-1-(3-amino-2-phenylindazol-6-yl)-2,2,2-trifluoroethyl]carbamate
CID 118408662
methyl 2,2-dimethyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate
CID 123657622
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-2-ylacetate
CID 42628234
(2R)-2-amino-2-naphthalen-2-ylethanol;tert-butyl N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate;2-ethenylnaphthalene
CID 158202232

Frequently Asked Questions

What is the IUPAC name of (E)-2,2-dimethyl-4-[7-[(1S)-2,2,2-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalen-2-yl]but-3-enoic acid?
The IUPAC name of (E)-2,2-dimethyl-4-[7-[(1S)-2,2,2-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalen-2-yl]but-3-enoic acid (CID 118257934) is (E)-2,2-dimethyl-4-[7-[(1S)-2,2,2-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalen-2-yl]but-3-enoic acid.
What is the SMILES notation for (E)-2,2-dimethyl-4-[7-[(1S)-2,2,2-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalen-2-yl]but-3-enoic acid?
The canonical SMILES for (E)-2,2-dimethyl-4-[7-[(1S)-2,2,2-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalen-2-yl]but-3-enoic acid is CC(C)(C)OC(=O)N[C@@H](c1ccc2ccc(/C=C/C(C)(C)C(=O)O)cc2c1)C(F)(F)F.
What is the InChIKey of (E)-2,2-dimethyl-4-[7-[(1S)-2,2,2-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalen-2-yl]but-3-enoic acid?
The InChIKey is LXFRZZYZMGDOAO-ZGKFYVQTSA-N. The full InChI is InChI=1S/C23H26F3NO4/c1-21(2,3)31-20(30)27-18(23(24,25)26)16-9-8-15-7-6-14(12-17(15)13-16)10-11-22(4,5)19(28)29/h6-13,18H,1-5H3,(H,27,30)(H,28,29)/b11-10+/t18-/m0/s1.
What are the key properties of (E)-2,2-dimethyl-4-[7-[(1S)-2,2,2-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalen-2-yl]but-3-enoic acid?
(E)-2,2-dimethyl-4-[7-[(1S)-2,2,2-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalen-2-yl]but-3-enoic acid has a molecular weight of 437.46 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2-dimethyl-4-[7-[(1S)-2,2,2-trifluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalen-2-yl]but-3-enoic acid is sourced from PubChem (CID 118257934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).