methyl (Z)-3-(9H-fluoren-1-ylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate

C26H20F3NO4 — CID 175248347

IUPACmethyl (Z)-3-(9H-fluoren-1-ylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate
SMILESCOC(=O)/C=C(/Cc1cc(F)c(F)cc1F)NC(=O)OCc1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C26H20F3NO4/c1-33-25(31)12-18(9-17-11-23(28)24(29)13-22(17)27)30-26(32)34-14-16-6-4-8-20-19-7-3-2-5-15(19)10-21(16)20/h2-8,11-13H,9-10,14H2,1H3,(H,30,32)/b18-12-
InChIKeyXNVXIFKCNZVSJJ-PDGQHHTCSA-N
MW467.44 g/mol
LogP5.20
Rot. Bonds6

About methyl (Z)-3-(9H-fluoren-1-ylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate

methyl (Z)-3-(9H-fluoren-1-ylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate (PubChem CID 175248347) has the molecular formula C26H20F3NO4 and a molecular weight of 467.44 g/mol. Its IUPAC name is methyl (Z)-3-(9H-fluoren-1-ylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(9H-fluoren-1-ylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate
PubChem CID175248347
Molecular FormulaC26H20F3NO4
Molecular Weight467.44 g/mol
Exact Mass467.13
IUPAC Namemethyl (Z)-3-(9H-fluoren-1-ylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate
SMILESCOC(=O)/C=C(/Cc1cc(F)c(F)cc1F)NC(=O)OCc1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C26H20F3NO4/c1-33-25(31)12-18(9-17-11-23(28)24(29)13-22(17)27)30-26(32)34-14-16-6-4-8-20-19-7-3-2-5-15(19)10-21(16)20/h2-8,11-13H,9-10,14H2,1H3,(H,30,32)/b18-12-
InChIKeyXNVXIFKCNZVSJJ-PDGQHHTCSA-N
XLogP5.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(9H-fluoren-1-ylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate?
The IUPAC name of methyl (Z)-3-(9H-fluoren-1-ylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate (CID 175248347) is methyl (Z)-3-(9H-fluoren-1-ylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate.
What is the SMILES notation for methyl (Z)-3-(9H-fluoren-1-ylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate?
The canonical SMILES for methyl (Z)-3-(9H-fluoren-1-ylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate is COC(=O)/C=C(/Cc1cc(F)c(F)cc1F)NC(=O)OCc1cccc2c1Cc1ccccc1-2.
What is the InChIKey of methyl (Z)-3-(9H-fluoren-1-ylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate?
The InChIKey is XNVXIFKCNZVSJJ-PDGQHHTCSA-N. The full InChI is InChI=1S/C26H20F3NO4/c1-33-25(31)12-18(9-17-11-23(28)24(29)13-22(17)27)30-26(32)34-14-16-6-4-8-20-19-7-3-2-5-15(19)10-21(16)20/h2-8,11-13H,9-10,14H2,1H3,(H,30,32)/b18-12-.
What are the key properties of methyl (Z)-3-(9H-fluoren-1-ylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate?
methyl (Z)-3-(9H-fluoren-1-ylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate has a molecular weight of 467.44 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(9H-fluoren-1-ylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate is sourced from PubChem (CID 175248347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).