bis(2-cyclopentyl-2-oxo-1-phenylethyl) 2-methylidenebutanedioate

C31H34O6 — CID 141044741

IUPACbis(2-cyclopentyl-2-oxo-1-phenylethyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(C(=O)C1CCCC1)c1ccccc1)C(=O)OC(C(=O)C1CCCC1)c1ccccc1
InChIInChI=1S/C31H34O6/c1-21(31(35)37-30(25-18-6-3-7-19-25)28(34)23-14-10-11-15-23)20-26(32)36-29(24-16-4-2-5-17-24)27(33)22-12-8-9-13-22/h2-7,16-19,22-23,29-30H,1,8-15,20H2
InChIKeyPOIDFVKHOJEDAK-UHFFFAOYSA-N
MW502.61 g/mol
LogP6.02
Rot. Bonds11

About bis(2-cyclopentyl-2-oxo-1-phenylethyl) 2-methylidenebutanedioate

bis(2-cyclopentyl-2-oxo-1-phenylethyl) 2-methylidenebutanedioate (PubChem CID 141044741) has the molecular formula C31H34O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is bis(2-cyclopentyl-2-oxo-1-phenylethyl) 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis(2-cyclopentyl-2-oxo-1-phenylethyl) 2-methylidenebutanedioate
PubChem CID141044741
Molecular FormulaC31H34O6
Molecular Weight502.61 g/mol
Exact Mass502.24
IUPAC Namebis(2-cyclopentyl-2-oxo-1-phenylethyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(C(=O)C1CCCC1)c1ccccc1)C(=O)OC(C(=O)C1CCCC1)c1ccccc1
InChIInChI=1S/C31H34O6/c1-21(31(35)37-30(25-18-6-3-7-19-25)28(34)23-14-10-11-15-23)20-26(32)36-29(24-16-4-2-5-17-24)27(33)22-12-8-9-13-22/h2-7,16-19,22-23,29-30H,1,8-15,20H2
InChIKeyPOIDFVKHOJEDAK-UHFFFAOYSA-N
XLogP6.02
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(2-cyclopentyl-2-oxo-1-phenylethyl) 2-methylidenebutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[2-methoxy-1-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate
CID 141044770
2-amino-1-cyclohexyl-2-phenylethanone
CID 116551119
benzhydryl cyclohexanecarboxylate
CID 11254888
1-cyclohexyl-3-hydroxy-2-phenylpropan-1-one
CID 171934096
benzhydryl cyclobutanecarboxylate
CID 134016551
(2R)-1-cyclohexyl-2-phenylpropan-1-one
CID 138970657
(E)-4-[2-cyclopentyl-1-(4-methylphenyl)-2-oxoethoxy]-4-oxobut-2-enoic acid
CID 158068422
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate
CID 7722501
bis(2-cyclohexyl-1-naphthalen-1-yl-2-oxoethyl) (E)-but-2-enedioate
CID 141044789
(2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate
CID 54537935
3-[1-(4-methylphenyl)-2-oxo-2-phenoxyethoxy]carbonylbut-3-enoic acid
CID 158672507
(2-amino-2-oxo-1-phenylethyl) 4-cyclohexylbutanoate
CID 43038716

Frequently Asked Questions

What is the IUPAC name of bis(2-cyclopentyl-2-oxo-1-phenylethyl) 2-methylidenebutanedioate?
The IUPAC name of bis(2-cyclopentyl-2-oxo-1-phenylethyl) 2-methylidenebutanedioate (CID 141044741) is bis(2-cyclopentyl-2-oxo-1-phenylethyl) 2-methylidenebutanedioate.
What is the SMILES notation for bis(2-cyclopentyl-2-oxo-1-phenylethyl) 2-methylidenebutanedioate?
The canonical SMILES for bis(2-cyclopentyl-2-oxo-1-phenylethyl) 2-methylidenebutanedioate is C=C(CC(=O)OC(C(=O)C1CCCC1)c1ccccc1)C(=O)OC(C(=O)C1CCCC1)c1ccccc1.
What is the InChIKey of bis(2-cyclopentyl-2-oxo-1-phenylethyl) 2-methylidenebutanedioate?
The InChIKey is POIDFVKHOJEDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O6/c1-21(31(35)37-30(25-18-6-3-7-19-25)28(34)23-14-10-11-15-23)20-26(32)36-29(24-16-4-2-5-17-24)27(33)22-12-8-9-13-22/h2-7,16-19,22-23,29-30H,1,8-15,20H2.
What are the key properties of bis(2-cyclopentyl-2-oxo-1-phenylethyl) 2-methylidenebutanedioate?
bis(2-cyclopentyl-2-oxo-1-phenylethyl) 2-methylidenebutanedioate has a molecular weight of 502.61 g/mol, XLogP of 6.02, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyclopentyl-2-oxo-1-phenylethyl) 2-methylidenebutanedioate is sourced from PubChem (CID 141044741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).