[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C21H20O4 — CID 7861093

IUPAC[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C21H20O4/c1-24-19-10-5-15(6-11-19)7-12-21(23)25-14-20(22)18-9-8-16-3-2-4-17(16)13-18/h5-13H,2-4,14H2,1H3/b12-7+
InChIKeyWTZMLEABWUQGPE-KPKJPENVSA-N
MW336.39 g/mol
LogP3.62
Rot. Bonds6

About [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 7861093) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID7861093
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C21H20O4/c1-24-19-10-5-15(6-11-19)7-12-21(23)25-14-20(22)18-9-8-16-3-2-4-17(16)13-18/h5-13H,2-4,14H2,1H3/b12-7+
InChIKeyWTZMLEABWUQGPE-KPKJPENVSA-N
XLogP3.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.62
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

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787877
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7965941
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861134
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate
CID 29489646
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7198925
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8568683
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850497
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 4008524
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608133
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808472
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517839
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 7550629

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 7861093) is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)CCC3)cc1.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is WTZMLEABWUQGPE-KPKJPENVSA-N. The full InChI is InChI=1S/C21H20O4/c1-24-19-10-5-15(6-11-19)7-12-21(23)25-14-20(22)18-9-8-16-3-2-4-17(16)13-18/h5-13H,2-4,14H2,1H3/b12-7+.
What are the key properties of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 336.39 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7861093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).