ethyl 3-[[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylmethoxyphenyl]methoxy]propanoate

C24H28O6 — CID 102347499

IUPACethyl 3-[[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylmethoxyphenyl]methoxy]propanoate
SMILESCCOC(=O)/C=C/c1ccc(OCc2ccccc2)cc1COCCC(=O)OCC
InChIInChI=1S/C24H28O6/c1-3-28-23(25)13-11-20-10-12-22(30-17-19-8-6-5-7-9-19)16-21(20)18-27-15-14-24(26)29-4-2/h5-13,16H,3-4,14-15,17-18H2,1-2H3/b13-11+
InChIKeyCGZDJAFKFWTKDJ-ACCUITESSA-N
MW412.48 g/mol
LogP4.31
Rot. Bonds12

About ethyl 3-[[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylmethoxyphenyl]methoxy]propanoate

ethyl 3-[[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylmethoxyphenyl]methoxy]propanoate (PubChem CID 102347499) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is ethyl 3-[[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylmethoxyphenyl]methoxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylmethoxyphenyl]methoxy]propanoate
PubChem CID102347499
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Nameethyl 3-[[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylmethoxyphenyl]methoxy]propanoate
SMILESCCOC(=O)/C=C/c1ccc(OCc2ccccc2)cc1COCCC(=O)OCC
InChIInChI=1S/C24H28O6/c1-3-28-23(25)13-11-20-10-12-22(30-17-19-8-6-5-7-9-19)16-21(20)18-27-15-14-24(26)29-4-2/h5-13,16H,3-4,14-15,17-18H2,1-2H3/b13-11+
InChIKeyCGZDJAFKFWTKDJ-ACCUITESSA-N
XLogP4.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate
CID 58566589
ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
CID 86618807
ethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate
CID 11450484
ethyl 3-(2-phenylmethoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 90905721
ethyl (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 58754048
ethyl (E)-3-[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 58248147
ethyl 3-(5-phenylmethoxy-1H-indol-2-yl)prop-2-enoate
CID 66854349
ethyl 3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 131847797
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid
CID 102170407
ethyl (E)-3-[2-methoxy-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoate
CID 88581651
ethyl (E)-3-[1-(2-hydroxyethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoate
CID 66853707

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylmethoxyphenyl]methoxy]propanoate?
The IUPAC name of ethyl 3-[[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylmethoxyphenyl]methoxy]propanoate (CID 102347499) is ethyl 3-[[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylmethoxyphenyl]methoxy]propanoate.
What is the SMILES notation for ethyl 3-[[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylmethoxyphenyl]methoxy]propanoate?
The canonical SMILES for ethyl 3-[[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylmethoxyphenyl]methoxy]propanoate is CCOC(=O)/C=C/c1ccc(OCc2ccccc2)cc1COCCC(=O)OCC.
What is the InChIKey of ethyl 3-[[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylmethoxyphenyl]methoxy]propanoate?
The InChIKey is CGZDJAFKFWTKDJ-ACCUITESSA-N. The full InChI is InChI=1S/C24H28O6/c1-3-28-23(25)13-11-20-10-12-22(30-17-19-8-6-5-7-9-19)16-21(20)18-27-15-14-24(26)29-4-2/h5-13,16H,3-4,14-15,17-18H2,1-2H3/b13-11+.
What are the key properties of ethyl 3-[[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylmethoxyphenyl]methoxy]propanoate?
ethyl 3-[[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylmethoxyphenyl]methoxy]propanoate has a molecular weight of 412.48 g/mol, XLogP of 4.31, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylmethoxyphenyl]methoxy]propanoate is sourced from PubChem (CID 102347499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).