[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C22H23NO4 — CID 2509458

IUPAC[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C22H23NO4/c1-26-18-12-9-16(10-13-18)11-14-22(25)27-15-21(24)23-20-8-4-6-17-5-2-3-7-19(17)20/h2-3,5,7,9-14,20H,4,6,8,15H2,1H3,(H,23,24)/b14-11+/t20-/m0/s1
InChIKeyNGLWFEGQGMBAAT-IXDOJHRFSA-N
MW365.43 g/mol
LogP3.45
Rot. Bonds6

About [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 2509458) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID2509458
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C22H23NO4/c1-26-18-12-9-16(10-13-18)11-14-22(25)27-15-21(24)23-20-8-4-6-17-5-2-3-7-19(17)20/h2-3,5,7,9-14,20H,4,6,8,15H2,1H3,(H,23,24)/b14-11+/t20-/m0/s1
InChIKeyNGLWFEGQGMBAAT-IXDOJHRFSA-N
XLogP3.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552388
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6597277
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-methoxybenzoate
CID 2510220
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2E,4E)-hexa-2,4-dienoate
CID 7987817
[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 95795765
[2-(cyclopentylamino)-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 4803375
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
CID 4877490
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792489
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide
CID 134030162
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-naphthalen-2-yloxyacetate
CID 4611696
cis-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019669
(E)-3-(3-methoxyphenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
CID 2710172

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 2509458) is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is NGLWFEGQGMBAAT-IXDOJHRFSA-N. The full InChI is InChI=1S/C22H23NO4/c1-26-18-12-9-16(10-13-18)11-14-22(25)27-15-21(24)23-20-8-4-6-17-5-2-3-7-19(17)20/h2-3,5,7,9-14,20H,4,6,8,15H2,1H3,(H,23,24)/b14-11+/t20-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 365.43 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2509458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).