3-O-(4-bromophenyl) 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate

C22H19BrO8 — CID 139695272

IUPAC3-O-(4-bromophenyl) 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate
SMILESC=C(CC(C(=O)OC)(C(=O)OC)C(=O)Oc1ccccc1)C(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C22H19BrO8/c1-14(18(24)30-17-11-9-15(23)10-12-17)13-22(19(25)28-2,20(26)29-3)21(27)31-16-7-5-4-6-8-16/h4-12H,1,13H2,2-3H3
InChIKeyCHSQRUDPAAAEOG-UHFFFAOYSA-N
MW491.29 g/mol
LogP3.24
Rot. Bonds8

About 3-O-(4-bromophenyl) 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate

3-O-(4-bromophenyl) 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate (PubChem CID 139695272) has the molecular formula C22H19BrO8 and a molecular weight of 491.29 g/mol. Its IUPAC name is 3-O-(4-bromophenyl) 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate.

Molecular Properties

Compound Name3-O-(4-bromophenyl) 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate
PubChem CID139695272
Molecular FormulaC22H19BrO8
Molecular Weight491.29 g/mol
Exact Mass490.03
IUPAC Name3-O-(4-bromophenyl) 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate
SMILESC=C(CC(C(=O)OC)(C(=O)OC)C(=O)Oc1ccccc1)C(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C22H19BrO8/c1-14(18(24)30-17-11-9-15(23)10-12-17)13-22(19(25)28-2,20(26)29-3)21(27)31-16-7-5-4-6-8-16/h4-12H,1,13H2,2-3H3
InChIKeyCHSQRUDPAAAEOG-UHFFFAOYSA-N
XLogP3.24
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.29
LogP ≤ 53.24
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

3-O-tert-butyl 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate
CID 139695204
1-O,1-O-dimethyl 1-O-phenyl 3-O-propan-2-yl but-3-ene-1,1,1,3-tetracarboxylate
CID 139695206
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
1-O,1-O,1-O-tribenzyl 3-O-(4-chlorophenyl) but-3-ene-1,1,1,3-tetracarboxylate
CID 139695241
3-phenoxycarbonylbut-3-enoic acid
CID 23499954
diphenyl oxalate;ethane
CID 162013592
methyl 2-phenoxyprop-2-enoate;toluene
CID 174856414
phenyl 2-methylidenenonanoate
CID 102083402
[4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate
CID 22447512
phenyl 3,3-dichloro-2-methylidenebutanoate
CID 19901659
phenyl 2-phenoxyprop-2-enoate
CID 141223374

Frequently Asked Questions

What is the IUPAC name of 3-O-(4-bromophenyl) 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate?
The IUPAC name of 3-O-(4-bromophenyl) 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate (CID 139695272) is 3-O-(4-bromophenyl) 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate.
What is the SMILES notation for 3-O-(4-bromophenyl) 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate?
The canonical SMILES for 3-O-(4-bromophenyl) 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate is C=C(CC(C(=O)OC)(C(=O)OC)C(=O)Oc1ccccc1)C(=O)Oc1ccc(Br)cc1.
What is the InChIKey of 3-O-(4-bromophenyl) 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate?
The InChIKey is CHSQRUDPAAAEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrO8/c1-14(18(24)30-17-11-9-15(23)10-12-17)13-22(19(25)28-2,20(26)29-3)21(27)31-16-7-5-4-6-8-16/h4-12H,1,13H2,2-3H3.
What are the key properties of 3-O-(4-bromophenyl) 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate?
3-O-(4-bromophenyl) 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate has a molecular weight of 491.29 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(4-bromophenyl) 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate is sourced from PubChem (CID 139695272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).