methyl (E)-3-[1-[2-hydroxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C24H26F3NO3 — CID 58614126

IUPACmethyl (E)-3-[1-[2-hydroxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CCC2N(CCO)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H26F3NO3/c1-31-23(30)11-5-18-4-9-21-19(16-18)6-10-22(21)28(14-15-29)13-12-17-2-7-20(8-3-17)24(25,26)27/h2-5,7-9,11,16,22,29H,6,10,12-15H2,1H3/b11-5+
InChIKeyXMQJODWQMVPNMF-VZUCSPMQSA-N
MW433.47 g/mol
LogP4.42
Rot. Bonds8

About methyl (E)-3-[1-[2-hydroxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

methyl (E)-3-[1-[2-hydroxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 58614126) has the molecular formula C24H26F3NO3 and a molecular weight of 433.47 g/mol. Its IUPAC name is methyl (E)-3-[1-[2-hydroxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-[2-hydroxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
PubChem CID58614126
Molecular FormulaC24H26F3NO3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC Namemethyl (E)-3-[1-[2-hydroxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CCC2N(CCO)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H26F3NO3/c1-31-23(30)11-5-18-4-9-21-19(16-18)6-10-22(21)28(14-15-29)13-12-17-2-7-20(8-3-17)24(25,26)27/h2-5,7-9,11,16,22,29H,6,10,12-15H2,1H3/b11-5+
InChIKeyXMQJODWQMVPNMF-VZUCSPMQSA-N
XLogP4.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-[2-hydroxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-[2-hydroxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 58614126) is methyl (E)-3-[1-[2-hydroxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-[2-hydroxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-[2-hydroxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCO)CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (E)-3-[1-[2-hydroxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is XMQJODWQMVPNMF-VZUCSPMQSA-N. The full InChI is InChI=1S/C24H26F3NO3/c1-31-23(30)11-5-18-4-9-21-19(16-18)6-10-22(21)28(14-15-29)13-12-17-2-7-20(8-3-17)24(25,26)27/h2-5,7-9,11,16,22,29H,6,10,12-15H2,1H3/b11-5+.
What are the key properties of methyl (E)-3-[1-[2-hydroxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?
methyl (E)-3-[1-[2-hydroxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 433.47 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-[2-hydroxyethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 58614126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).