3-O-benzyl 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate

C33H26O8 — CID 139695211

IUPAC3-O-benzyl 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate
SMILESC=C(CC(C(=O)Oc1ccccc1)(C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H26O8/c1-24(29(34)38-23-25-14-6-2-7-15-25)22-33(30(35)39-26-16-8-3-9-17-26,31(36)40-27-18-10-4-11-19-27)32(37)41-28-20-12-5-13-21-28/h2-21H,1,22-23H2
InChIKeyLUUUASSUPYPNHB-UHFFFAOYSA-N
MW550.56 g/mol
LogP5.48
Rot. Bonds11

About 3-O-benzyl 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate

3-O-benzyl 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate (PubChem CID 139695211) has the molecular formula C33H26O8 and a molecular weight of 550.56 g/mol. Its IUPAC name is 3-O-benzyl 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate.

Molecular Properties

Compound Name3-O-benzyl 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate
PubChem CID139695211
Molecular FormulaC33H26O8
Molecular Weight550.56 g/mol
Exact Mass550.16
IUPAC Name3-O-benzyl 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate
SMILESC=C(CC(C(=O)Oc1ccccc1)(C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H26O8/c1-24(29(34)38-23-25-14-6-2-7-15-25)22-33(30(35)39-26-16-8-3-9-17-26,31(36)40-27-18-10-4-11-19-27)32(37)41-28-20-12-5-13-21-28/h2-21H,1,22-23H2
InChIKeyLUUUASSUPYPNHB-UHFFFAOYSA-N
XLogP5.48
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O,1-O,1-O-tribenzyl 3-O-(4-chlorophenyl) but-3-ene-1,1,1,3-tetracarboxylate
CID 139695241
dibenzyl 2-fluoro-2-methyl-4-methylidenepentanedioate
CID 178072119
3-O-tert-butyl 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate
CID 139695204
3-O-(4-bromophenyl) 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate
CID 139695272
2-phenylmethoxyprop-2-enoic acid
CID 14954752
1-O-benzyl 3-O,3-O-diethyl octa-1,6,7-triene-1,3,3-tricarboxylate
CID 71508038
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
benzyl 2-methylprop-2-enoate;butane
CID 174907722
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
benzyl 2-trimethylsilylprop-2-enoate
CID 14946722
tribenzyl 2-aminopropane-1,2,3-tricarboxylate
CID 44511346

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate?
The IUPAC name of 3-O-benzyl 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate (CID 139695211) is 3-O-benzyl 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate.
What is the SMILES notation for 3-O-benzyl 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate?
The canonical SMILES for 3-O-benzyl 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate is C=C(CC(C(=O)Oc1ccccc1)(C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate?
The InChIKey is LUUUASSUPYPNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26O8/c1-24(29(34)38-23-25-14-6-2-7-15-25)22-33(30(35)39-26-16-8-3-9-17-26,31(36)40-27-18-10-4-11-19-27)32(37)41-28-20-12-5-13-21-28/h2-21H,1,22-23H2.
What are the key properties of 3-O-benzyl 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate?
3-O-benzyl 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate has a molecular weight of 550.56 g/mol, XLogP of 5.48, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate is sourced from PubChem (CID 139695211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).