diethyl 2-[(2,2-diphenylcyclopropyl)methylidene]pentanedioate

C25H28O4 — CID 91298781

IUPACdiethyl 2-[(2,2-diphenylcyclopropyl)methylidene]pentanedioate
SMILESCCOC(=O)CCC(=CC1CC1(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C25H28O4/c1-3-28-23(26)16-15-19(24(27)29-4-2)17-22-18-25(22,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,17,22H,3-4,15-16,18H2,1-2H3
InChIKeyZZOVTVIENLYSDC-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.83
Rot. Bonds9

About diethyl 2-[(2,2-diphenylcyclopropyl)methylidene]pentanedioate

diethyl 2-[(2,2-diphenylcyclopropyl)methylidene]pentanedioate (PubChem CID 91298781) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is diethyl 2-[(2,2-diphenylcyclopropyl)methylidene]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[(2,2-diphenylcyclopropyl)methylidene]pentanedioate
PubChem CID91298781
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Namediethyl 2-[(2,2-diphenylcyclopropyl)methylidene]pentanedioate
SMILESCCOC(=O)CCC(=CC1CC1(c1ccccc1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C25H28O4/c1-3-28-23(26)16-15-19(24(27)29-4-2)17-22-18-25(22,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,17,22H,3-4,15-16,18H2,1-2H3
InChIKeyZZOVTVIENLYSDC-UHFFFAOYSA-N
XLogP4.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 101241030
CID 101241030
diethyl (2E)-2-[(2,2-diphenylcyclopropyl)methylidene]-4-phenylselanylpentanedioate
CID 101241022
ethyl (E)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347534
ethyl (E)-3-(2,2-diphenylcyclopropyl)prop-2-enoate
CID 14347536
ethyl (Z)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347535
CID 101241031
CID 101241031
1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
CID 102507617
ethyl 4-oxo-4-(1-phenylcyclopropyl)butanoate
CID 66323170
diethyl 2-(bromomethylidene)pentanedioate
CID 71342666
diethyl 2-(ethoxymethylidene)pentanedioate
CID 141443037
ethyl (2E)-4-(1-adamantylamino)-2-benzylidenebutanoate
CID 101027488
cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate
CID 90361588

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2,2-diphenylcyclopropyl)methylidene]pentanedioate?
The IUPAC name of diethyl 2-[(2,2-diphenylcyclopropyl)methylidene]pentanedioate (CID 91298781) is diethyl 2-[(2,2-diphenylcyclopropyl)methylidene]pentanedioate.
What is the SMILES notation for diethyl 2-[(2,2-diphenylcyclopropyl)methylidene]pentanedioate?
The canonical SMILES for diethyl 2-[(2,2-diphenylcyclopropyl)methylidene]pentanedioate is CCOC(=O)CCC(=CC1CC1(c1ccccc1)c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2,2-diphenylcyclopropyl)methylidene]pentanedioate?
The InChIKey is ZZOVTVIENLYSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4/c1-3-28-23(26)16-15-19(24(27)29-4-2)17-22-18-25(22,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,17,22H,3-4,15-16,18H2,1-2H3.
What are the key properties of diethyl 2-[(2,2-diphenylcyclopropyl)methylidene]pentanedioate?
diethyl 2-[(2,2-diphenylcyclopropyl)methylidene]pentanedioate has a molecular weight of 392.50 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2,2-diphenylcyclopropyl)methylidene]pentanedioate is sourced from PubChem (CID 91298781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).