methyl (E)-3-[3-[2-oxo-2-(5-phenylfuran-2-yl)ethyl]phenyl]prop-2-enoate

C22H18O4 — CID 59654816

IUPACmethyl (E)-3-[3-[2-oxo-2-(5-phenylfuran-2-yl)ethyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(CC(=O)c2ccc(-c3ccccc3)o2)c1
InChIInChI=1S/C22H18O4/c1-25-22(24)13-10-16-6-5-7-17(14-16)15-19(23)21-12-11-20(26-21)18-8-3-2-4-9-18/h2-14H,15H2,1H3/b13-10+
InChIKeyOBVWTBNLERVGJM-JLHYYAGUSA-N
MW346.38 g/mol
LogP4.56
Rot. Bonds6

About methyl (E)-3-[3-[2-oxo-2-(5-phenylfuran-2-yl)ethyl]phenyl]prop-2-enoate

methyl (E)-3-[3-[2-oxo-2-(5-phenylfuran-2-yl)ethyl]phenyl]prop-2-enoate (PubChem CID 59654816) has the molecular formula C22H18O4 and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl (E)-3-[3-[2-oxo-2-(5-phenylfuran-2-yl)ethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[2-oxo-2-(5-phenylfuran-2-yl)ethyl]phenyl]prop-2-enoate
PubChem CID59654816
Molecular FormulaC22H18O4
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Namemethyl (E)-3-[3-[2-oxo-2-(5-phenylfuran-2-yl)ethyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(CC(=O)c2ccc(-c3ccccc3)o2)c1
InChIInChI=1S/C22H18O4/c1-25-22(24)13-10-16-6-5-7-17(14-16)15-19(23)21-12-11-20(26-21)18-8-3-2-4-9-18/h2-14H,15H2,1H3/b13-10+
InChIKeyOBVWTBNLERVGJM-JLHYYAGUSA-N
XLogP4.56
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[3-[2-oxo-2-(5-phenylfuran-2-yl)ethyl]phenyl]prop-2-enoate 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

methyl (Z)-3-(3-ethylphenyl)prop-2-enoate
CID 97305033
methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate
CID 68585193
methyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride
CID 66927514
methyl 3-(3-propylphenyl)prop-2-enoate
CID 139892628
1-(5-phenylfuran-2-yl)propan-1-one
CID 62631331
methyl 3-(3-sulfanylphenyl)prop-2-enoate
CID 169478627
methyl (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 10422431
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate
CID 139611465
methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684493
methyl 3-[3-(4-phenylbutanoylamino)phenyl]prop-2-enoate
CID 66958346
methyl (2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoate
CID 127264099

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[2-oxo-2-(5-phenylfuran-2-yl)ethyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[2-oxo-2-(5-phenylfuran-2-yl)ethyl]phenyl]prop-2-enoate (CID 59654816) is methyl (E)-3-[3-[2-oxo-2-(5-phenylfuran-2-yl)ethyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[2-oxo-2-(5-phenylfuran-2-yl)ethyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[2-oxo-2-(5-phenylfuran-2-yl)ethyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(CC(=O)c2ccc(-c3ccccc3)o2)c1.
What is the InChIKey of methyl (E)-3-[3-[2-oxo-2-(5-phenylfuran-2-yl)ethyl]phenyl]prop-2-enoate?
The InChIKey is OBVWTBNLERVGJM-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H18O4/c1-25-22(24)13-10-16-6-5-7-17(14-16)15-19(23)21-12-11-20(26-21)18-8-3-2-4-9-18/h2-14H,15H2,1H3/b13-10+.
What are the key properties of methyl (E)-3-[3-[2-oxo-2-(5-phenylfuran-2-yl)ethyl]phenyl]prop-2-enoate?
methyl (E)-3-[3-[2-oxo-2-(5-phenylfuran-2-yl)ethyl]phenyl]prop-2-enoate has a molecular weight of 346.38 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[2-oxo-2-(5-phenylfuran-2-yl)ethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 59654816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).