1-O,1-O,1-O-tribenzyl 3-O-(4-chlorophenyl) but-3-ene-1,1,1,3-tetracarboxylate

C35H29ClO8 — CID 139695241

IUPAC1-O,1-O,1-O-tribenzyl 3-O-(4-chlorophenyl) but-3-ene-1,1,1,3-tetracarboxylate
SMILESC=C(CC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C35H29ClO8/c1-25(31(37)44-30-19-17-29(36)18-20-30)21-35(32(38)41-22-26-11-5-2-6-12-26,33(39)42-23-27-13-7-3-8-14-27)34(40)43-24-28-15-9-4-10-16-28/h2-20H,1,21-24H2
InChIKeyHVDJUOBCYQGCNZ-UHFFFAOYSA-N
MW613.06 g/mol
LogP6.41
Rot. Bonds13

About 1-O,1-O,1-O-tribenzyl 3-O-(4-chlorophenyl) but-3-ene-1,1,1,3-tetracarboxylate

1-O,1-O,1-O-tribenzyl 3-O-(4-chlorophenyl) but-3-ene-1,1,1,3-tetracarboxylate (PubChem CID 139695241) has the molecular formula C35H29ClO8 and a molecular weight of 613.06 g/mol. Its IUPAC name is 1-O,1-O,1-O-tribenzyl 3-O-(4-chlorophenyl) but-3-ene-1,1,1,3-tetracarboxylate.

Molecular Properties

Compound Name1-O,1-O,1-O-tribenzyl 3-O-(4-chlorophenyl) but-3-ene-1,1,1,3-tetracarboxylate
PubChem CID139695241
Molecular FormulaC35H29ClO8
Molecular Weight613.06 g/mol
Exact Mass612.16
IUPAC Name1-O,1-O,1-O-tribenzyl 3-O-(4-chlorophenyl) but-3-ene-1,1,1,3-tetracarboxylate
SMILESC=C(CC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C35H29ClO8/c1-25(31(37)44-30-19-17-29(36)18-20-30)21-35(32(38)41-22-26-11-5-2-6-12-26,33(39)42-23-27-13-7-3-8-14-27)34(40)43-24-28-15-9-4-10-16-28/h2-20H,1,21-24H2
InChIKeyHVDJUOBCYQGCNZ-UHFFFAOYSA-N
XLogP6.41
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.06
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

3-O-(4-chlorophenyl) 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate
CID 139695209
3-O-benzyl 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate
CID 139695211
dibenzyl 2-fluoro-2-methyl-4-methylidenepentanedioate
CID 178072119
(4-chlorophenyl)methyl 2-amino-2-phenylpropanoate
CID 65127341
tribenzyl 2-aminopropane-1,2,3-tricarboxylate
CID 44511346
2-phenylmethoxyprop-2-enoic acid
CID 14954752
dibenzyl (2R)-2-benzyl-2-hydroxybutanedioate
CID 102160237
benzyl (4-methylphenyl) carbonate
CID 118690287
benzyl 4-(4-chlorophenyl)-2-oxobutanoate
CID 18370884
1-O,1-O-dimethyl 1-O-phenyl 3-O-propan-2-yl but-3-ene-1,1,1,3-tetracarboxylate
CID 139695206
[(2S)-3-[4-(4-methoxy-2-methylidene-4-oxobutanoyl)oxyphenyl]-1-oxo-1-phenylmethoxypropan-2-yl]azanium
CID 156733624
(4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate
CID 10354991

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O,1-O-tribenzyl 3-O-(4-chlorophenyl) but-3-ene-1,1,1,3-tetracarboxylate?
The IUPAC name of 1-O,1-O,1-O-tribenzyl 3-O-(4-chlorophenyl) but-3-ene-1,1,1,3-tetracarboxylate (CID 139695241) is 1-O,1-O,1-O-tribenzyl 3-O-(4-chlorophenyl) but-3-ene-1,1,1,3-tetracarboxylate.
What is the SMILES notation for 1-O,1-O,1-O-tribenzyl 3-O-(4-chlorophenyl) but-3-ene-1,1,1,3-tetracarboxylate?
The canonical SMILES for 1-O,1-O,1-O-tribenzyl 3-O-(4-chlorophenyl) but-3-ene-1,1,1,3-tetracarboxylate is C=C(CC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of 1-O,1-O,1-O-tribenzyl 3-O-(4-chlorophenyl) but-3-ene-1,1,1,3-tetracarboxylate?
The InChIKey is HVDJUOBCYQGCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29ClO8/c1-25(31(37)44-30-19-17-29(36)18-20-30)21-35(32(38)41-22-26-11-5-2-6-12-26,33(39)42-23-27-13-7-3-8-14-27)34(40)43-24-28-15-9-4-10-16-28/h2-20H,1,21-24H2.
What are the key properties of 1-O,1-O,1-O-tribenzyl 3-O-(4-chlorophenyl) but-3-ene-1,1,1,3-tetracarboxylate?
1-O,1-O,1-O-tribenzyl 3-O-(4-chlorophenyl) but-3-ene-1,1,1,3-tetracarboxylate has a molecular weight of 613.06 g/mol, XLogP of 6.41, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O,1-O-tribenzyl 3-O-(4-chlorophenyl) but-3-ene-1,1,1,3-tetracarboxylate is sourced from PubChem (CID 139695241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).