dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate

C34H28O8 — CID 160774605

IUPACdibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)OCc1ccccc1)OCc1ccccc1.O=C(/C=C\C(=O)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C18H16O4.C16H12O4/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16;17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14/h1-12H,13-14H2;1-12H/b2*12-11-
InChIKeyRZTVMOMRBCYIGN-ZVMXUFIRSA-N
MW564.59 g/mol
LogP5.78
Rot. Bonds10

About dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate

dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate (PubChem CID 160774605) has the molecular formula C34H28O8 and a molecular weight of 564.59 g/mol. Its IUPAC name is dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate.

Molecular Properties

Compound Namedibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
PubChem CID160774605
Molecular FormulaC34H28O8
Molecular Weight564.59 g/mol
Exact Mass564.18
IUPAC Namedibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)OCc1ccccc1)OCc1ccccc1.O=C(/C=C\C(=O)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C18H16O4.C16H12O4/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16;17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14/h1-12H,13-14H2;1-12H/b2*12-11-
InChIKeyRZTVMOMRBCYIGN-ZVMXUFIRSA-N
XLogP5.78
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.59
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
methane;bis((Z)-4-oxo-4-phenylmethoxybut-2-enoate);tin(2+)
CID 101318155
benzyl (E)-but-2-enoate
CID 5356259
1-O-benzyl 4-O-nitro (Z)-but-2-enedioate
CID 174849176
benzyl (E)-3-cyanoprop-2-enoate
CID 15285348
benzyl (E)-3-methoxyprop-2-enoate
CID 23124979
4-O-[(4-phenoxyphenyl)methyl] 1-O-propyl (E)-but-2-enedioate
CID 91743214
mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285
benzyl hex-2-enoate
CID 3828590

Frequently Asked Questions

What is the IUPAC name of dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate?
The IUPAC name of dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate (CID 160774605) is dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate.
What is the SMILES notation for dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate?
The canonical SMILES for dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate is O=C(/C=C\C(=O)OCc1ccccc1)OCc1ccccc1.O=C(/C=C\C(=O)Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate?
The InChIKey is RZTVMOMRBCYIGN-ZVMXUFIRSA-N. The full InChI is InChI=1S/C18H16O4.C16H12O4/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16;17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14/h1-12H,13-14H2;1-12H/b2*12-11-.
What are the key properties of dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate?
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate has a molecular weight of 564.59 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate is sourced from PubChem (CID 160774605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).