dimethyl 2-[[2-(2-phenylethyl)cyclopenten-1-yl]methylidene]propanedioate

C19H22O4 — CID 156587726

IUPACdimethyl 2-[[2-(2-phenylethyl)cyclopenten-1-yl]methylidene]propanedioate
SMILESCOC(=O)C(=CC1=C(CCc2ccccc2)CCC1)C(=O)OC
InChIInChI=1S/C19H22O4/c1-22-18(20)17(19(21)23-2)13-16-10-6-9-15(16)12-11-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3
InChIKeyBLVZPXCJFBFNJE-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.37
Rot. Bonds6

About dimethyl 2-[[2-(2-phenylethyl)cyclopenten-1-yl]methylidene]propanedioate

dimethyl 2-[[2-(2-phenylethyl)cyclopenten-1-yl]methylidene]propanedioate (PubChem CID 156587726) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is dimethyl 2-[[2-(2-phenylethyl)cyclopenten-1-yl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[2-(2-phenylethyl)cyclopenten-1-yl]methylidene]propanedioate
PubChem CID156587726
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Namedimethyl 2-[[2-(2-phenylethyl)cyclopenten-1-yl]methylidene]propanedioate
SMILESCOC(=O)C(=CC1=C(CCc2ccccc2)CCC1)C(=O)OC
InChIInChI=1S/C19H22O4/c1-22-18(20)17(19(21)23-2)13-16-10-6-9-15(16)12-11-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3
InChIKeyBLVZPXCJFBFNJE-UHFFFAOYSA-N
XLogP3.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531
methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431
methyl (Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoate
CID 20699988
methyl (2E)-2-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]-3-oxobutanoate
CID 6515346
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
methyl 2-benzylidene-3-oxopentanoate
CID 71420847
dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate
CID 11211860
1-O-methyl 2-O-(3-oxo-5-phenylpentyl) oxalate
CID 139293115
methyl (E)-2,5-diphenylpent-2-enoate
CID 24795397
methyl (Z)-2-(2-chlorobenzoyl)-3-phenylprop-2-enoate
CID 101398974
methyl (E)-2-methyl-7-phenylhept-2-enoate
CID 10911424
methyl 2-benzamido-3-(2-chlorocyclopenten-1-yl)prop-2-enoate
CID 77292704

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(2-phenylethyl)cyclopenten-1-yl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[2-(2-phenylethyl)cyclopenten-1-yl]methylidene]propanedioate (CID 156587726) is dimethyl 2-[[2-(2-phenylethyl)cyclopenten-1-yl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[2-(2-phenylethyl)cyclopenten-1-yl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[2-(2-phenylethyl)cyclopenten-1-yl]methylidene]propanedioate is COC(=O)C(=CC1=C(CCc2ccccc2)CCC1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[2-(2-phenylethyl)cyclopenten-1-yl]methylidene]propanedioate?
The InChIKey is BLVZPXCJFBFNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-22-18(20)17(19(21)23-2)13-16-10-6-9-15(16)12-11-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3.
What are the key properties of dimethyl 2-[[2-(2-phenylethyl)cyclopenten-1-yl]methylidene]propanedioate?
dimethyl 2-[[2-(2-phenylethyl)cyclopenten-1-yl]methylidene]propanedioate has a molecular weight of 314.38 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(2-phenylethyl)cyclopenten-1-yl]methylidene]propanedioate is sourced from PubChem (CID 156587726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).