ethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate

C20H22O4 — CID 23087678

IUPACethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C20H22O4/c1-4-23-20(21)12-15(2)17-10-11-18(19(13-17)22-3)24-14-16-8-6-5-7-9-16/h5-13H,4,14H2,1-3H3/b15-12+
InChIKeyMAUDEXPZMPKLPY-NTCAYCPXSA-N
MW326.39 g/mol
LogP4.24
Rot. Bonds7

About ethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate

ethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate (PubChem CID 23087678) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is ethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate
PubChem CID23087678
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Nameethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C20H22O4/c1-4-23-20(21)12-15(2)17-10-11-18(19(13-17)22-3)24-14-16-8-6-5-7-9-16/h5-13H,4,14H2,1-3H3/b15-12+
InChIKeyMAUDEXPZMPKLPY-NTCAYCPXSA-N
XLogP4.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.24
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

ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
ethyl (Z)-3-(3-phenylmethoxyphenyl)but-2-enoate
CID 70527588
ethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate
CID 54056047
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylbut-2-enoate
CID 9290865
3,3-difluoro-1-(3-methoxy-4-phenylmethoxyphenyl)propan-1-one
CID 146168049
dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate
CID 11050415
3-methoxy-4-phenylmethoxybenzenecarbothioamide
CID 7745260
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
N'-(4-ethoxybenzoyl)-3-methoxy-4-phenylmethoxybenzohydrazide
CID 9492724
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
diethyl 2-[2-(4-methoxy-3-phenylmethoxyphenyl)-2-oxoethyl]propanedioate
CID 102243693

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate?
The IUPAC name of ethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate (CID 23087678) is ethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate?
The canonical SMILES for ethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate is CCOC(=O)/C=C(\C)c1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of ethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate?
The InChIKey is MAUDEXPZMPKLPY-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H22O4/c1-4-23-20(21)12-15(2)17-10-11-18(19(13-17)22-3)24-14-16-8-6-5-7-9-16/h5-13H,4,14H2,1-3H3/b15-12+.
What are the key properties of ethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate?
ethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate has a molecular weight of 326.39 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate is sourced from PubChem (CID 23087678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).