benzyl (E)-4-[(2S)-2-methyl-5-oxo-3-phenylfuran-2-yl]but-2-enoate

C22H20O4 — CID 102358991

IUPACbenzyl (E)-4-[(2S)-2-methyl-5-oxo-3-phenylfuran-2-yl]but-2-enoate
SMILESC[C@@]1(C/C=C/C(=O)OCc2ccccc2)OC(=O)C=C1c1ccccc1
InChIInChI=1S/C22H20O4/c1-22(19(15-21(24)26-22)18-11-6-3-7-12-18)14-8-13-20(23)25-16-17-9-4-2-5-10-17/h2-13,15H,14,16H2,1H3/b13-8+/t22-/m0/s1
InChIKeyRJXKANHDBVTJBI-SYZXBLONSA-N
MW348.40 g/mol
LogP4.08
Rot. Bonds6

About benzyl (E)-4-[(2S)-2-methyl-5-oxo-3-phenylfuran-2-yl]but-2-enoate

benzyl (E)-4-[(2S)-2-methyl-5-oxo-3-phenylfuran-2-yl]but-2-enoate (PubChem CID 102358991) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is benzyl (E)-4-[(2S)-2-methyl-5-oxo-3-phenylfuran-2-yl]but-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-4-[(2S)-2-methyl-5-oxo-3-phenylfuran-2-yl]but-2-enoate
PubChem CID102358991
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Namebenzyl (E)-4-[(2S)-2-methyl-5-oxo-3-phenylfuran-2-yl]but-2-enoate
SMILESC[C@@]1(C/C=C/C(=O)OCc2ccccc2)OC(=O)C=C1c1ccccc1
InChIInChI=1S/C22H20O4/c1-22(19(15-21(24)26-22)18-11-6-3-7-12-18)14-8-13-20(23)25-16-17-9-4-2-5-10-17/h2-13,15H,14,16H2,1H3/b13-8+/t22-/m0/s1
InChIKeyRJXKANHDBVTJBI-SYZXBLONSA-N
XLogP4.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.08
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

benzyl (E)-4-(1-hydroxycyclopropyl)but-2-enoate
CID 134963166
benzyl (E)-4-[(2S)-5-oxo-2-(3-phenylpropyl)furan-2-yl]but-2-enoate
CID 102358989
benzyl hex-2-enoate
CID 3828590
benzyl (E)-but-2-enoate
CID 5356259
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
benzyl (E)-3-methoxyprop-2-enoate
CID 23124979
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 164677570
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
benzyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10015565

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-4-[(2S)-2-methyl-5-oxo-3-phenylfuran-2-yl]but-2-enoate?
The IUPAC name of benzyl (E)-4-[(2S)-2-methyl-5-oxo-3-phenylfuran-2-yl]but-2-enoate (CID 102358991) is benzyl (E)-4-[(2S)-2-methyl-5-oxo-3-phenylfuran-2-yl]but-2-enoate.
What is the SMILES notation for benzyl (E)-4-[(2S)-2-methyl-5-oxo-3-phenylfuran-2-yl]but-2-enoate?
The canonical SMILES for benzyl (E)-4-[(2S)-2-methyl-5-oxo-3-phenylfuran-2-yl]but-2-enoate is C[C@@]1(C/C=C/C(=O)OCc2ccccc2)OC(=O)C=C1c1ccccc1.
What is the InChIKey of benzyl (E)-4-[(2S)-2-methyl-5-oxo-3-phenylfuran-2-yl]but-2-enoate?
The InChIKey is RJXKANHDBVTJBI-SYZXBLONSA-N. The full InChI is InChI=1S/C22H20O4/c1-22(19(15-21(24)26-22)18-11-6-3-7-12-18)14-8-13-20(23)25-16-17-9-4-2-5-10-17/h2-13,15H,14,16H2,1H3/b13-8+/t22-/m0/s1.
What are the key properties of benzyl (E)-4-[(2S)-2-methyl-5-oxo-3-phenylfuran-2-yl]but-2-enoate?
benzyl (E)-4-[(2S)-2-methyl-5-oxo-3-phenylfuran-2-yl]but-2-enoate has a molecular weight of 348.40 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-4-[(2S)-2-methyl-5-oxo-3-phenylfuran-2-yl]but-2-enoate is sourced from PubChem (CID 102358991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).