ethyl (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate

C20H22O3 — CID 58754048

IUPACethyl (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C)cc(OCc2ccccc2)cc1C
InChIInChI=1S/C20H22O3/c1-4-22-20(21)11-10-19-15(2)12-18(13-16(19)3)23-14-17-8-6-5-7-9-17/h5-13H,4,14H2,1-3H3/b11-10+
InChIKeyBZGNYKNYZOVPEY-ZHACJKMWSA-N
MW310.39 g/mol
LogP4.46
Rot. Bonds6

About ethyl (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate

ethyl (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 58754048) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is ethyl (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate
PubChem CID58754048
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Nameethyl (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C)cc(OCc2ccccc2)cc1C
InChIInChI=1S/C20H22O3/c1-4-22-20(21)11-10-19-15(2)12-18(13-16(19)3)23-14-17-8-6-5-7-9-17/h5-13H,4,14H2,1-3H3/b11-10+
InChIKeyBZGNYKNYZOVPEY-ZHACJKMWSA-N
XLogP4.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(5-phenylmethoxy-1H-indol-2-yl)prop-2-enoate
CID 66854349
ethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate
CID 58566589
ethyl 3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 131847797
2-methyl-4,6-bis(phenylmethoxy)benzaldehyde
CID 11359497
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
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-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
CID 86618807
ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate
CID 169481177
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
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 (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate (CID 58754048) is ethyl (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate is CCOC(=O)/C=C/c1c(C)cc(OCc2ccccc2)cc1C.
What is the InChIKey of ethyl (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is BZGNYKNYZOVPEY-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H22O3/c1-4-22-20(21)11-10-19-15(2)12-18(13-16(19)3)23-14-17-8-6-5-7-9-17/h5-13H,4,14H2,1-3H3/b11-10+.
What are the key properties of ethyl (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate?
ethyl (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 310.39 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 58754048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).