ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate

C21H24O4 — CID 86618807

IUPACethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)OCC)c(OCc2ccccc2)c1
InChIInChI=1S/C21H24O4/c1-3-14-24-19-12-10-18(11-13-21(22)23-4-2)20(15-19)25-16-17-8-6-5-7-9-17/h5-13,15H,3-4,14,16H2,1-2H3/b13-11+
InChIKeyXAAKKEPYUCVKKJ-ACCUITESSA-N
MW340.42 g/mol
LogP4.63
Rot. Bonds9

About ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate

ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate (PubChem CID 86618807) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
PubChem CID86618807
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Nameethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)OCC)c(OCc2ccccc2)c1
InChIInChI=1S/C21H24O4/c1-3-14-24-19-12-10-18(11-13-21(22)23-4-2)20(15-19)25-16-17-8-6-5-7-9-17/h5-13,15H,3-4,14,16H2,1-2H3/b13-11+
InChIKeyXAAKKEPYUCVKKJ-ACCUITESSA-N
XLogP4.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.63
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-phenylmethoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 90905721
3-[4-(2-methoxyethoxy)-2-phenylmethoxyphenyl]prop-2-enoic acid
CID 68550256
ethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate
CID 58566589
3-[2,4-bis(phenylmethoxy)phenyl]-1-(2,4-diethoxyphenyl)prop-2-en-1-one
CID 139826532
1,3-bis(2-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826690
ethyl 3-[[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylmethoxyphenyl]methoxy]propanoate
CID 102347499
ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024
ethyl (E)-3-[2-methoxy-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoate
CID 88581651
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
3-(4-ethoxy-2-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826426
1-(2-ethoxy-4-phenylmethoxyphenyl)-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826595
ethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate
CID 11450484

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate (CID 86618807) is ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate is CCCOc1ccc(/C=C/C(=O)OCC)c(OCc2ccccc2)c1.
What is the InChIKey of ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate?
The InChIKey is XAAKKEPYUCVKKJ-ACCUITESSA-N. The full InChI is InChI=1S/C21H24O4/c1-3-14-24-19-12-10-18(11-13-21(22)23-4-2)20(15-19)25-16-17-8-6-5-7-9-17/h5-13,15H,3-4,14,16H2,1-2H3/b13-11+.
What are the key properties of ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate?
ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate has a molecular weight of 340.42 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 86618807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).