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

C23H19F6NO3 — CID 155181081

IUPACethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H19F6NO3/c1-2-33-20(31)8-4-13-3-6-18-14(9-13)5-7-19(18)30-21(32)15-10-16(22(24,25)26)12-17(11-15)23(27,28)29/h3-4,6,8-12,19H,2,5,7H2,1H3,(H,30,32)/b8-4+
InChIKeyLFUHRZAOBHAPLL-XBXARRHUSA-N
MW471.40 g/mol
LogP5.72
Rot. Bonds5

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

ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 155181081) has the molecular formula C23H19F6NO3 and a molecular weight of 471.40 g/mol. Its IUPAC name is ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID155181081
Molecular FormulaC23H19F6NO3
Molecular Weight471.40 g/mol
Exact Mass471.13
IUPAC Nameethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H19F6NO3/c1-2-33-20(31)8-4-13-3-6-18-14(9-13)5-7-19(18)30-21(32)15-10-16(22(24,25)26)12-17(11-15)23(27,28)29/h3-4,6,8-12,19H,2,5,7H2,1H3,(H,30,32)/b8-4+
InChIKeyLFUHRZAOBHAPLL-XBXARRHUSA-N
XLogP5.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 155181081) is ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(c1)CCC2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is LFUHRZAOBHAPLL-XBXARRHUSA-N. The full InChI is InChI=1S/C23H19F6NO3/c1-2-33-20(31)8-4-13-3-6-18-14(9-13)5-7-19(18)30-21(32)15-10-16(22(24,25)26)12-17(11-15)23(27,28)29/h3-4,6,8-12,19H,2,5,7H2,1H3,(H,30,32)/b8-4+.
What are the key properties of ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 471.40 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 155181081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).