methyl 2-(4-methoxyphenyl)-1-[(E)-2-methylbut-2-enoyl]cyclopropane-1-carboxylate

C17H20O4 — CID 102264444

IUPACmethyl 2-(4-methoxyphenyl)-1-[(E)-2-methylbut-2-enoyl]cyclopropane-1-carboxylate
SMILESC/C=C(\C)C(=O)C1(C(=O)OC)CC1c1ccc(OC)cc1
InChIInChI=1S/C17H20O4/c1-5-11(2)15(18)17(16(19)21-4)10-14(17)12-6-8-13(20-3)9-7-12/h5-9,14H,10H2,1-4H3/b11-5+
InChIKeyXEJSXHBHVMQCRR-VZUCSPMQSA-N
MW288.34 g/mol
LogP2.88
Rot. Bonds5

About methyl 2-(4-methoxyphenyl)-1-[(E)-2-methylbut-2-enoyl]cyclopropane-1-carboxylate

methyl 2-(4-methoxyphenyl)-1-[(E)-2-methylbut-2-enoyl]cyclopropane-1-carboxylate (PubChem CID 102264444) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl 2-(4-methoxyphenyl)-1-[(E)-2-methylbut-2-enoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methoxyphenyl)-1-[(E)-2-methylbut-2-enoyl]cyclopropane-1-carboxylate
PubChem CID102264444
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namemethyl 2-(4-methoxyphenyl)-1-[(E)-2-methylbut-2-enoyl]cyclopropane-1-carboxylate
SMILESC/C=C(\C)C(=O)C1(C(=O)OC)CC1c1ccc(OC)cc1
InChIInChI=1S/C17H20O4/c1-5-11(2)15(18)17(16(19)21-4)10-14(17)12-6-8-13(20-3)9-7-12/h5-9,14H,10H2,1-4H3/b11-5+
InChIKeyXEJSXHBHVMQCRR-VZUCSPMQSA-N
XLogP2.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.88
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'}

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Related Compounds

methyl 1-(2-methylprop-2-enoyl)-2-phenylcyclopropane-1-carboxylate
CID 102264441
dimethyl 2-(3-methoxyphenyl)cyclopropane-1,1-dicarboxylate
CID 132540324
dimethyl 3-(4-methoxyphenyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 101474665
methyl (1R,2R,3R)-1-acetamido-2-(4-methoxyphenyl)-3-methylcyclobutane-1-carboxylate
CID 166446835
cis-dimethyl (2S,4S)-2-cyano-4-(4-methoxyphenyl)cyclobutane-1,1-dicarboxylate
CID 10357603
cis-dimethyl (2R,3S)-2-formyl-3-(4-methoxyphenyl)cyclopropane-1,1-dicarboxylate
CID 101430337
dimethyl (2R)-2-[2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]cyclopropane-1,1-dicarboxylate
CID 177443571
cis-methyl (1R,2R)-1-(4-fluorobenzoyl)-2-phenylcyclopropane-1-carboxylate
CID 44557655
cis-(4-methoxyphenyl) (1S,2S)-1-amino-2-phenylcyclopropane-1-carboxylate
CID 135000493
methyl 3-amino-1-(4-methoxyphenyl)cyclobutane-1-carboxylate
CID 115040738
cis-methyl (1S,2S)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
CID 44557657
trimethyl (1R,3S)-3-(4-methoxyphenyl)-3,4-dihydro-1H-anthracene-1,2,2-tricarboxylate
CID 139187578

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxyphenyl)-1-[(E)-2-methylbut-2-enoyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-(4-methoxyphenyl)-1-[(E)-2-methylbut-2-enoyl]cyclopropane-1-carboxylate (CID 102264444) is methyl 2-(4-methoxyphenyl)-1-[(E)-2-methylbut-2-enoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-(4-methoxyphenyl)-1-[(E)-2-methylbut-2-enoyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-(4-methoxyphenyl)-1-[(E)-2-methylbut-2-enoyl]cyclopropane-1-carboxylate is C/C=C(\C)C(=O)C1(C(=O)OC)CC1c1ccc(OC)cc1.
What is the InChIKey of methyl 2-(4-methoxyphenyl)-1-[(E)-2-methylbut-2-enoyl]cyclopropane-1-carboxylate?
The InChIKey is XEJSXHBHVMQCRR-VZUCSPMQSA-N. The full InChI is InChI=1S/C17H20O4/c1-5-11(2)15(18)17(16(19)21-4)10-14(17)12-6-8-13(20-3)9-7-12/h5-9,14H,10H2,1-4H3/b11-5+.
What are the key properties of methyl 2-(4-methoxyphenyl)-1-[(E)-2-methylbut-2-enoyl]cyclopropane-1-carboxylate?
methyl 2-(4-methoxyphenyl)-1-[(E)-2-methylbut-2-enoyl]cyclopropane-1-carboxylate has a molecular weight of 288.34 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxyphenyl)-1-[(E)-2-methylbut-2-enoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 102264444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).