[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C23H24O5 — CID 7965941

IUPAC[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)CCCC3)cc1OC
InChIInChI=1S/C23H24O5/c1-26-21-11-7-16(13-22(21)27-2)8-12-23(25)28-15-20(24)19-10-9-17-5-3-4-6-18(17)14-19/h7-14H,3-6,15H2,1-2H3/b12-8+
InChIKeyQSUGZNJKTZVVMK-XYOKQWHBSA-N
MW380.44 g/mol
LogP4.02
Rot. Bonds7

About [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 7965941) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID7965941
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Name[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)CCCC3)cc1OC
InChIInChI=1S/C23H24O5/c1-26-21-11-7-16(13-22(21)27-2)8-12-23(25)28-15-20(24)19-10-9-17-5-3-4-6-18(17)14-19/h7-14H,3-6,15H2,1-2H3/b12-8+
InChIKeyQSUGZNJKTZVVMK-XYOKQWHBSA-N
XLogP4.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7198925
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861093
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787877
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7723997
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8568683
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
[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] 4-ethoxy-3-methoxybenzoate
CID 7416087
(2-oxo-2-piperidin-1-ylethyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4692193
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2346238
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726693
[2-(4-cyclohexylphenyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253502

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 7965941) is [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)c2ccc3c(c2)CCCC3)cc1OC.
What is the InChIKey of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is QSUGZNJKTZVVMK-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H24O5/c1-26-21-11-7-16(13-22(21)27-2)8-12-23(25)28-15-20(24)19-10-9-17-5-3-4-6-18(17)14-19/h7-14H,3-6,15H2,1-2H3/b12-8+.
What are the key properties of [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 380.44 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7965941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).