ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C30H32F6N2O5 — CID 164771800

IUPACethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)CCC2N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H32F6N2O5/c1-5-42-26(40)11-7-18-6-9-23-19(14-18)8-10-24(23)38(27(41)43-28(2,3)4)13-12-25(39)37-22-16-20(29(31,32)33)15-21(17-22)30(34,35)36/h6-7,9,11,14-17,24H,5,8,10,12-13H2,1-4H3,(H,37,39)/b11-7+
InChIKeyQUJFXEQKQXVFFK-YRNVUSSQSA-N
MW614.58 g/mol
LogP7.55
Rot. Bonds8

About ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 164771800) has the molecular formula C30H32F6N2O5 and a molecular weight of 614.58 g/mol. Its IUPAC name is ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID164771800
Molecular FormulaC30H32F6N2O5
Molecular Weight614.58 g/mol
Exact Mass614.22
IUPAC Nameethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)CCC2N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H32F6N2O5/c1-5-42-26(40)11-7-18-6-9-23-19(14-18)8-10-24(23)38(27(41)43-28(2,3)4)13-12-25(39)37-22-16-20(29(31,32)33)15-21(17-22)30(34,35)36/h6-7,9,11,14-17,24H,5,8,10,12-13H2,1-4H3,(H,37,39)/b11-7+
InChIKeyQUJFXEQKQXVFFK-YRNVUSSQSA-N
XLogP7.55
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.58
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 164771800) is ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(c1)CCC2N(CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is QUJFXEQKQXVFFK-YRNVUSSQSA-N. The full InChI is InChI=1S/C30H32F6N2O5/c1-5-42-26(40)11-7-18-6-9-23-19(14-18)8-10-24(23)38(27(41)43-28(2,3)4)13-12-25(39)37-22-16-20(29(31,32)33)15-21(17-22)30(34,35)36/h6-7,9,11,14-17,24H,5,8,10,12-13H2,1-4H3,(H,37,39)/b11-7+.
What are the key properties of ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 614.58 g/mol, XLogP of 7.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-[[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 164771800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).