[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate

C26H26N2O7 — CID 4308899

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)NC2CCCc3ccccc32)cc1OC
InChIInChI=1S/C26H26N2O7/c1-32-22-13-18(20(14-23(22)33-2)28-25(30)21-11-6-12-34-21)26(31)35-15-24(29)27-19-10-5-8-16-7-3-4-9-17(16)19/h3-4,6-7,9,11-14,19H,5,8,10,15H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyKHBFMPUFHHMHNS-UHFFFAOYSA-N
MW478.50 g/mol
LogP3.90
Rot. Bonds8

About [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate (PubChem CID 4308899) has the molecular formula C26H26N2O7 and a molecular weight of 478.50 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
PubChem CID4308899
Molecular FormulaC26H26N2O7
Molecular Weight478.50 g/mol
Exact Mass478.17
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)NC2CCCc3ccccc32)cc1OC
InChIInChI=1S/C26H26N2O7/c1-32-22-13-18(20(14-23(22)33-2)28-25(30)21-11-6-12-34-21)26(31)35-15-24(29)27-19-10-5-8-16-7-3-4-9-17(16)19/h3-4,6-7,9,11-14,19H,5,8,10,15H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyKHBFMPUFHHMHNS-UHFFFAOYSA-N
XLogP3.90
TPSA116.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate with MolForge

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Related Compounds

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 2462595
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 16534370
[2-(carbamoylamino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 16534373
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 5-chloro-2-methoxybenzoate
CID 2512300
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-chloro-2-methoxybenzoate
CID 4874832
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 2511354
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 3998206
2-hydroxyethyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 24530674
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2636087
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7467899
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[2-(4-chloro-2-methoxyanilino)-2-oxoethoxy]benzoate
CID 2472553
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[2-(4-chloro-2-methoxyanilino)-2-oxoethoxy]benzoate
CID 2472555

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate (CID 4308899) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate is COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)NC2CCCc3ccccc32)cc1OC.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The InChIKey is KHBFMPUFHHMHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O7/c1-32-22-13-18(20(14-23(22)33-2)28-25(30)21-11-6-12-34-21)26(31)35-15-24(29)27-19-10-5-8-16-7-3-4-9-17(16)19/h3-4,6-7,9,11-14,19H,5,8,10,15H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate has a molecular weight of 478.50 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate is sourced from PubChem (CID 4308899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).