diethyl 2-[2-(5-fluoro-4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)ethyl]propanedioate

C24H31FO4 — CID 118453555

IUPACdiethyl 2-[2-(5-fluoro-4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)ethyl]propanedioate
SMILESCCCC1(CCC(C(=O)OCC)C(=O)OCC)C=CC(c2ccccc2)=C(F)C1
InChIInChI=1S/C24H31FO4/c1-4-14-24(16-13-20(22(26)28-5-2)23(27)29-6-3)15-12-19(21(25)17-24)18-10-8-7-9-11-18/h7-12,15,20H,4-6,13-14,16-17H2,1-3H3
InChIKeyBUSYTJKMFWBHTC-UHFFFAOYSA-N
MW402.51 g/mol
LogP5.64
Rot. Bonds10

About diethyl 2-[2-(5-fluoro-4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)ethyl]propanedioate

diethyl 2-[2-(5-fluoro-4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)ethyl]propanedioate (PubChem CID 118453555) has the molecular formula C24H31FO4 and a molecular weight of 402.51 g/mol. Its IUPAC name is diethyl 2-[2-(5-fluoro-4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(5-fluoro-4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)ethyl]propanedioate
PubChem CID118453555
Molecular FormulaC24H31FO4
Molecular Weight402.51 g/mol
Exact Mass402.22
IUPAC Namediethyl 2-[2-(5-fluoro-4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)ethyl]propanedioate
SMILESCCCC1(CCC(C(=O)OCC)C(=O)OCC)C=CC(c2ccccc2)=C(F)C1
InChIInChI=1S/C24H31FO4/c1-4-14-24(16-13-20(22(26)28-5-2)23(27)29-6-3)15-12-19(21(25)17-24)18-10-8-7-9-11-18/h7-12,15,20H,4-6,13-14,16-17H2,1-3H3
InChIKeyBUSYTJKMFWBHTC-UHFFFAOYSA-N
XLogP5.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.51
LogP ≤ 55.64
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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Related Compounds

Ethyl 4-phenylbutanoate
CID 61452
Ethyl alpha-benzylacetoacetate
CID 246929
Ethyl 2-ethyl-3-phenylpropanoate
CID 62469
Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-benzylpropanedioate
CID 69090
Rhodinyl phenylacetate
CID 23623724
Diethyl phenylmalonate
CID 66514
Ethyl 3-oxo-4-phenylbutanoate
CID 225855
Ethyl beta-oxo-alpha-phenylbenzenebutanoate
CID 95325
Isobutyl 3-phenylpropionate
CID 119801
trans-3-(4-Phenylbutyl)-4-propyloxetan-2-one
CID 154724033
Ethyl 2,2-dibenzyl-3-oxobutanoate
CID 521112

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(5-fluoro-4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)ethyl]propanedioate?
The IUPAC name of diethyl 2-[2-(5-fluoro-4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)ethyl]propanedioate (CID 118453555) is diethyl 2-[2-(5-fluoro-4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(5-fluoro-4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(5-fluoro-4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)ethyl]propanedioate is CCCC1(CCC(C(=O)OCC)C(=O)OCC)C=CC(c2ccccc2)=C(F)C1.
What is the InChIKey of diethyl 2-[2-(5-fluoro-4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)ethyl]propanedioate?
The InChIKey is BUSYTJKMFWBHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FO4/c1-4-14-24(16-13-20(22(26)28-5-2)23(27)29-6-3)15-12-19(21(25)17-24)18-10-8-7-9-11-18/h7-12,15,20H,4-6,13-14,16-17H2,1-3H3.
What are the key properties of diethyl 2-[2-(5-fluoro-4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)ethyl]propanedioate?
diethyl 2-[2-(5-fluoro-4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)ethyl]propanedioate has a molecular weight of 402.51 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(5-fluoro-4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)ethyl]propanedioate is sourced from PubChem (CID 118453555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).