benzyl (E)-3,5-dimethoxy-5-phenylpent-2-enoate

C20H22O4 — CID 71723279

IUPACbenzyl (E)-3,5-dimethoxy-5-phenylpent-2-enoate
SMILESCO/C(=C/C(=O)OCc1ccccc1)CC(OC)c1ccccc1
InChIInChI=1S/C20H22O4/c1-22-18(13-19(23-2)17-11-7-4-8-12-17)14-20(21)24-15-16-9-5-3-6-10-16/h3-12,14,19H,13,15H2,1-2H3/b18-14+
InChIKeyGUZRWJPVFXFIKZ-NBVRZTHBSA-N
MW326.39 g/mol
LogP4.04
Rot. Bonds8

About benzyl (E)-3,5-dimethoxy-5-phenylpent-2-enoate

benzyl (E)-3,5-dimethoxy-5-phenylpent-2-enoate (PubChem CID 71723279) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is benzyl (E)-3,5-dimethoxy-5-phenylpent-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3,5-dimethoxy-5-phenylpent-2-enoate
PubChem CID71723279
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Namebenzyl (E)-3,5-dimethoxy-5-phenylpent-2-enoate
SMILESCO/C(=C/C(=O)OCc1ccccc1)CC(OC)c1ccccc1
InChIInChI=1S/C20H22O4/c1-22-18(13-19(23-2)17-11-7-4-8-12-17)14-20(21)24-15-16-9-5-3-6-10-16/h3-12,14,19H,13,15H2,1-2H3/b18-14+
InChIKeyGUZRWJPVFXFIKZ-NBVRZTHBSA-N
XLogP4.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-5-(4-bromophenyl)-3,5-dimethoxypent-2-enoate
CID 102109372
3-methoxy-3-phenylpropanoic acid
CID 13379217
ethane;methanamine;methyl 3-methoxy-3-phenylpropanoate
CID 143560170
methyl (Z)-5-hydroxy-3-methoxy-6-phenylhex-2-enoate
CID 101474320
benzyl (E)-3,4-diiodobut-2-enoate
CID 122382750
benzyl (E)-3-chlorobut-2-enoate
CID 122382753
ethyl (Z)-5-anilino-3-methoxy-5-phenylpent-2-enoate
CID 102524333
benzyl (Z)-3-methylhex-2-enoate
CID 70913507
benzyl (Z)-3-acetamidobut-2-enoate
CID 11031773
benzyl 3-methylpent-2-enoate
CID 123956810
benzyl (Z)-3-(dimethylamino)but-2-enoate
CID 139616986
benzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate
CID 70610366

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3,5-dimethoxy-5-phenylpent-2-enoate?
The IUPAC name of benzyl (E)-3,5-dimethoxy-5-phenylpent-2-enoate (CID 71723279) is benzyl (E)-3,5-dimethoxy-5-phenylpent-2-enoate.
What is the SMILES notation for benzyl (E)-3,5-dimethoxy-5-phenylpent-2-enoate?
The canonical SMILES for benzyl (E)-3,5-dimethoxy-5-phenylpent-2-enoate is CO/C(=C/C(=O)OCc1ccccc1)CC(OC)c1ccccc1.
What is the InChIKey of benzyl (E)-3,5-dimethoxy-5-phenylpent-2-enoate?
The InChIKey is GUZRWJPVFXFIKZ-NBVRZTHBSA-N. The full InChI is InChI=1S/C20H22O4/c1-22-18(13-19(23-2)17-11-7-4-8-12-17)14-20(21)24-15-16-9-5-3-6-10-16/h3-12,14,19H,13,15H2,1-2H3/b18-14+.
What are the key properties of benzyl (E)-3,5-dimethoxy-5-phenylpent-2-enoate?
benzyl (E)-3,5-dimethoxy-5-phenylpent-2-enoate has a molecular weight of 326.39 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3,5-dimethoxy-5-phenylpent-2-enoate is sourced from PubChem (CID 71723279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).