ethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate

C21H25NO3 — CID 58566589

IUPACethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OCc2ccccc2)cc1CN(C)C
InChIInChI=1S/C21H25NO3/c1-4-24-21(23)13-11-18-10-12-20(14-19(18)15-22(2)3)25-16-17-8-6-5-7-9-17/h5-14H,4,15-16H2,1-3H3/b13-11+
InChIKeyMCFLSQYXRQBAPA-ACCUITESSA-N
MW339.44 g/mol
LogP3.90
Rot. Bonds8

About ethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate

ethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate (PubChem CID 58566589) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate
PubChem CID58566589
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nameethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OCc2ccccc2)cc1CN(C)C
InChIInChI=1S/C21H25NO3/c1-4-24-21(23)13-11-18-10-12-20(14-19(18)15-22(2)3)25-16-17-8-6-5-7-9-17/h5-14H,4,15-16H2,1-3H3/b13-11+
InChIKeyMCFLSQYXRQBAPA-ACCUITESSA-N
XLogP3.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.90
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 3-[[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylmethoxyphenyl]methoxy]propanoate
CID 102347499
ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
CID 86618807
ethyl 3-(2-phenylmethoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 90905721
ethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate
CID 11450484
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
2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid
CID 102170407
1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826690
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
ethyl 3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 131847797

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate (CID 58566589) is ethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(OCc2ccccc2)cc1CN(C)C.
What is the InChIKey of ethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate?
The InChIKey is MCFLSQYXRQBAPA-ACCUITESSA-N. The full InChI is InChI=1S/C21H25NO3/c1-4-24-21(23)13-11-18-10-12-20(14-19(18)15-22(2)3)25-16-17-8-6-5-7-9-17/h5-14H,4,15-16H2,1-3H3/b13-11+.
What are the key properties of ethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate?
ethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate has a molecular weight of 339.44 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 58566589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).