dibenzyl 2-phenyl-2-prop-2-enylpropanedioate

C26H24O4 — CID 171777576

IUPACdibenzyl 2-phenyl-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H24O4/c1-2-18-26(23-16-10-5-11-17-23,24(27)29-19-21-12-6-3-7-13-21)25(28)30-20-22-14-8-4-9-15-22/h2-17H,1,18-20H2
InChIKeySAAKNGCDRCBXCD-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.99
Rot. Bonds9

About dibenzyl 2-phenyl-2-prop-2-enylpropanedioate

dibenzyl 2-phenyl-2-prop-2-enylpropanedioate (PubChem CID 171777576) has the molecular formula C26H24O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is dibenzyl 2-phenyl-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedibenzyl 2-phenyl-2-prop-2-enylpropanedioate
PubChem CID171777576
Molecular FormulaC26H24O4
Molecular Weight400.47 g/mol
Exact Mass400.17
IUPAC Namedibenzyl 2-phenyl-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H24O4/c1-2-18-26(23-16-10-5-11-17-23,24(27)29-19-21-12-6-3-7-13-21)25(28)30-20-22-14-8-4-9-15-22/h2-17H,1,18-20H2
InChIKeySAAKNGCDRCBXCD-UHFFFAOYSA-N
XLogP4.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid
CID 24879672
3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid
CID 67043479
benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
CID 118000580
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
benzyl but-3-enoate
CID 11019385
(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
CID 66844802
benzyl (2S)-2-hydroxy-2-phenylbutanoate
CID 155930279
benzyl 2,3-diamino-2-phenylpropanoate
CID 57017654
benzyl (2S)-2-aminopent-4-enoate;hydrochloride
CID 67440277
diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate
CID 103973170
benzyl hydrogen carbonate;prop-2-enoic acid
CID 68849942

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-phenyl-2-prop-2-enylpropanedioate?
The IUPAC name of dibenzyl 2-phenyl-2-prop-2-enylpropanedioate (CID 171777576) is dibenzyl 2-phenyl-2-prop-2-enylpropanedioate.
What is the SMILES notation for dibenzyl 2-phenyl-2-prop-2-enylpropanedioate?
The canonical SMILES for dibenzyl 2-phenyl-2-prop-2-enylpropanedioate is C=CCC(C(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of dibenzyl 2-phenyl-2-prop-2-enylpropanedioate?
The InChIKey is SAAKNGCDRCBXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O4/c1-2-18-26(23-16-10-5-11-17-23,24(27)29-19-21-12-6-3-7-13-21)25(28)30-20-22-14-8-4-9-15-22/h2-17H,1,18-20H2.
What are the key properties of dibenzyl 2-phenyl-2-prop-2-enylpropanedioate?
dibenzyl 2-phenyl-2-prop-2-enylpropanedioate has a molecular weight of 400.47 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-phenyl-2-prop-2-enylpropanedioate is sourced from PubChem (CID 171777576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).