phenyl (E)-4-methoxy-2-phenylmethoxybut-2-enoate

C18H18O4 — CID 175248962

IUPACphenyl (E)-4-methoxy-2-phenylmethoxybut-2-enoate
SMILESCOC/C=C(/OCc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C18H18O4/c1-20-13-12-17(21-14-15-8-4-2-5-9-15)18(19)22-16-10-6-3-7-11-16/h2-12H,13-14H2,1H3/b17-12+
InChIKeyBLKVTDLYJDNVBG-SFQUDFHCSA-N
MW298.34 g/mol
LogP3.34
Rot. Bonds7

About phenyl (E)-4-methoxy-2-phenylmethoxybut-2-enoate

phenyl (E)-4-methoxy-2-phenylmethoxybut-2-enoate (PubChem CID 175248962) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is phenyl (E)-4-methoxy-2-phenylmethoxybut-2-enoate.

Molecular Properties

Compound Namephenyl (E)-4-methoxy-2-phenylmethoxybut-2-enoate
PubChem CID175248962
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namephenyl (E)-4-methoxy-2-phenylmethoxybut-2-enoate
SMILESCOC/C=C(/OCc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C18H18O4/c1-20-13-12-17(21-14-15-8-4-2-5-9-15)18(19)22-16-10-6-3-7-11-16/h2-12H,13-14H2,1H3/b17-12+
InChIKeyBLKVTDLYJDNVBG-SFQUDFHCSA-N
XLogP3.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.34
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze phenyl (E)-4-methoxy-2-phenylmethoxybut-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

dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
dimethyl (Z)-2-phenylmethoxybut-2-enedioate
CID 10988690
benzyl (4-methylphenyl) carbonate
CID 118690287
phenyl 2-methyl-4-phenylbut-2-enoate
CID 174690725
benzyl 2-methyl-4-phenylbut-2-enoate
CID 56992383
phenyl (E)-4-methoxybut-2-enoate
CID 174589073
benzyl 4-chloro-2-methylbut-2-enoate
CID 85204494
diphenyl oxalate;ethane
CID 162013592
dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 101114631
benzyl (4-formylphenyl) carbonate
CID 11334337
propan-2-yl (Z)-4-phenylmethoxy-2-[(Z)-4-phenylmethoxybut-2-enoxy]but-2-enoate
CID 11361881

Frequently Asked Questions

What is the IUPAC name of phenyl (E)-4-methoxy-2-phenylmethoxybut-2-enoate?
The IUPAC name of phenyl (E)-4-methoxy-2-phenylmethoxybut-2-enoate (CID 175248962) is phenyl (E)-4-methoxy-2-phenylmethoxybut-2-enoate.
What is the SMILES notation for phenyl (E)-4-methoxy-2-phenylmethoxybut-2-enoate?
The canonical SMILES for phenyl (E)-4-methoxy-2-phenylmethoxybut-2-enoate is COC/C=C(/OCc1ccccc1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (E)-4-methoxy-2-phenylmethoxybut-2-enoate?
The InChIKey is BLKVTDLYJDNVBG-SFQUDFHCSA-N. The full InChI is InChI=1S/C18H18O4/c1-20-13-12-17(21-14-15-8-4-2-5-9-15)18(19)22-16-10-6-3-7-11-16/h2-12H,13-14H2,1H3/b17-12+.
What are the key properties of phenyl (E)-4-methoxy-2-phenylmethoxybut-2-enoate?
phenyl (E)-4-methoxy-2-phenylmethoxybut-2-enoate has a molecular weight of 298.34 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (E)-4-methoxy-2-phenylmethoxybut-2-enoate is sourced from PubChem (CID 175248962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).