methyl 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]hexanoate

C29H27F6NO4 — CID 155181432

About methyl 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]hexanoate

methyl 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]hexanoate (PubChem CID 155181432) has the molecular formula C29H27F6NO4 and a molecular weight of 567.53 g/mol. Its IUPAC name is methyl 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]hexanoate
• PubChem CID: 155181432
• Molecular Formula: C29H27F6NO4
• Molecular Weight: 567.53 g/mol
• Exact Mass: 567.18
• IUPAC Name: methyl 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]hexanoate
• SMILES: COC(=O)CCCCCNC(=O)/C=C/c1ccc2c(c1)CC/C(=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
• InChI: InChI=1S/C29H27F6NO4/c1-40-26(38)5-3-2-4-12-36-25(37)11-7-18-6-10-24-20(13-18)8-9-21(27(24)39)14-19-15-22(28(30,31)32)17-23(16-19)29(33,34)35/h6-7,10-11,13-17H,2-5,8-9,12H2,1H3,(H,36,37)/b11-7+,21-14+
• InChIKey: UVHYQZWMSPQRQO-WOKFVVJVSA-N
• XLogP: 6.80
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.53
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]hexanoate?

The IUPAC name of methyl 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]hexanoate (CID 155181432) is methyl 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]hexanoate.

What is the SMILES notation for methyl 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]hexanoate?

The canonical SMILES for methyl 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]hexanoate is COC(=O)CCCCCNC(=O)/C=C/c1ccc2c(c1)CC/C(=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O.

What is the InChIKey of methyl 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]hexanoate?

The InChIKey is UVHYQZWMSPQRQO-WOKFVVJVSA-N. The full InChI is InChI=1S/C29H27F6NO4/c1-40-26(38)5-3-2-4-12-36-25(37)11-7-18-6-10-24-20(13-18)8-9-21(27(24)39)14-19-15-22(28(30,31)32)17-23(16-19)29(33,34)35/h6-7,10-11,13-17H,2-5,8-9,12H2,1H3,(H,36,37)/b11-7+,21-14+.

What are the key properties of methyl 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]hexanoate?

methyl 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]hexanoate has a molecular weight of 567.53 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(E)-3-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]prop-2-enoyl]amino]hexanoate is sourced from PubChem (CID 155181432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).