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

C32H23ClO8 — CID 139695209

IUPAC3-O-(4-chlorophenyl) 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)Oc1ccc(Cl)cc1
InChIInChI=1S/C32H23ClO8/c1-22(28(34)38-27-19-17-23(33)18-20-27)21-32(29(35)39-24-11-5-2-6-12-24,30(36)40-25-13-7-3-8-14-25)31(37)41-26-15-9-4-10-16-26/h2-20H,1,21H2
InChIKeyWTLQJYHRXYKNFV-UHFFFAOYSA-N
MW570.98 g/mol
LogP5.99
Rot. Bonds10

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

3-O-(4-chlorophenyl) 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate (PubChem CID 139695209) has the molecular formula C32H23ClO8 and a molecular weight of 570.98 g/mol. Its IUPAC name is 3-O-(4-chlorophenyl) 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate.

Molecular Properties

Compound Name3-O-(4-chlorophenyl) 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate
PubChem CID139695209
Molecular FormulaC32H23ClO8
Molecular Weight570.98 g/mol
Exact Mass570.11
IUPAC Name3-O-(4-chlorophenyl) 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)Oc1ccc(Cl)cc1
InChIInChI=1S/C32H23ClO8/c1-22(28(34)38-27-19-17-23(33)18-20-27)21-32(29(35)39-24-11-5-2-6-12-24,30(36)40-25-13-7-3-8-14-25)31(37)41-26-15-9-4-10-16-26/h2-20H,1,21H2
InChIKeyWTLQJYHRXYKNFV-UHFFFAOYSA-N
XLogP5.99
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.98
LogP ≤ 55.99
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
3-O-(4-bromophenyl) 1-O,1-O-dimethyl 1-O-phenyl but-3-ene-1,1,1,3-tetracarboxylate
CID 139695272
3-O-benzyl 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate
CID 139695211
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-phenoxycarbonylbut-3-enoic acid
CID 23499954
(4-chlorophenyl)-[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium
CID 156684141
phenyl 3,3-dichloro-2-methylidenebutanoate
CID 19901659
phenyl 2-phenoxyprop-2-enoate
CID 141223374
2-O-(2,3,4,5,6-pentachlorophenyl) 1-O-phenyl oxalate
CID 5314987
phenyl 2-iodoprop-2-enoate
CID 71551534
(4-chlorophenyl) 2-oxopropanoate
CID 22420053

Frequently Asked Questions

What is the IUPAC name of 3-O-(4-chlorophenyl) 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate?
The IUPAC name of 3-O-(4-chlorophenyl) 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate (CID 139695209) is 3-O-(4-chlorophenyl) 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate.
What is the SMILES notation for 3-O-(4-chlorophenyl) 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate?
The canonical SMILES for 3-O-(4-chlorophenyl) 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)Oc1ccc(Cl)cc1.
What is the InChIKey of 3-O-(4-chlorophenyl) 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate?
The InChIKey is WTLQJYHRXYKNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClO8/c1-22(28(34)38-27-19-17-23(33)18-20-27)21-32(29(35)39-24-11-5-2-6-12-24,30(36)40-25-13-7-3-8-14-25)31(37)41-26-15-9-4-10-16-26/h2-20H,1,21H2.
What are the key properties of 3-O-(4-chlorophenyl) 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate?
3-O-(4-chlorophenyl) 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate has a molecular weight of 570.98 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(4-chlorophenyl) 1-O,1-O,1-O-triphenyl but-3-ene-1,1,1,3-tetracarboxylate is sourced from PubChem (CID 139695209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).