dibenzyl 2-[(1R)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]propanedioate

C29H27FO4 — CID 134940894

IUPACdibenzyl 2-[(1R)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]propanedioate
SMILESO=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)[C@H]1CCCC=C1c1ccc(F)cc1
InChIInChI=1S/C29H27FO4/c30-24-17-15-23(16-18-24)25-13-7-8-14-26(25)27(28(31)33-19-21-9-3-1-4-10-21)29(32)34-20-22-11-5-2-6-12-22/h1-6,9-13,15-18,26-27H,7-8,14,19-20H2/t26-/m0/s1
InChIKeyYPXINLPJRJZBDV-SANMLTNESA-N
MW458.53 g/mol
LogP6.11
Rot. Bonds8

About dibenzyl 2-[(1R)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]propanedioate

dibenzyl 2-[(1R)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]propanedioate (PubChem CID 134940894) has the molecular formula C29H27FO4 and a molecular weight of 458.53 g/mol. Its IUPAC name is dibenzyl 2-[(1R)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(1R)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]propanedioate
PubChem CID134940894
Molecular FormulaC29H27FO4
Molecular Weight458.53 g/mol
Exact Mass458.19
IUPAC Namedibenzyl 2-[(1R)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]propanedioate
SMILESO=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)[C@H]1CCCC=C1c1ccc(F)cc1
InChIInChI=1S/C29H27FO4/c30-24-17-15-23(16-18-24)25-13-7-8-14-26(25)27(28(31)33-19-21-9-3-1-4-10-21)29(32)34-20-22-11-5-2-6-12-22/h1-6,9-13,15-18,26-27H,7-8,14,19-20H2/t26-/m0/s1
InChIKeyYPXINLPJRJZBDV-SANMLTNESA-N
XLogP6.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(1R)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]propanedioate?
The IUPAC name of dibenzyl 2-[(1R)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]propanedioate (CID 134940894) is dibenzyl 2-[(1R)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]propanedioate.
What is the SMILES notation for dibenzyl 2-[(1R)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]propanedioate?
The canonical SMILES for dibenzyl 2-[(1R)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]propanedioate is O=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)[C@H]1CCCC=C1c1ccc(F)cc1.
What is the InChIKey of dibenzyl 2-[(1R)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]propanedioate?
The InChIKey is YPXINLPJRJZBDV-SANMLTNESA-N. The full InChI is InChI=1S/C29H27FO4/c30-24-17-15-23(16-18-24)25-13-7-8-14-26(25)27(28(31)33-19-21-9-3-1-4-10-21)29(32)34-20-22-11-5-2-6-12-22/h1-6,9-13,15-18,26-27H,7-8,14,19-20H2/t26-/m0/s1.
What are the key properties of dibenzyl 2-[(1R)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]propanedioate?
dibenzyl 2-[(1R)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]propanedioate has a molecular weight of 458.53 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(1R)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]propanedioate is sourced from PubChem (CID 134940894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).