[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[2-(4-chloro-2-methoxyanilino)-2-oxoethoxy]benzoate

C28H27ClN2O6 — CID 2472553

IUPAC[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[2-(4-chloro-2-methoxyanilino)-2-oxoethoxy]benzoate
SMILESCOc1cc(Cl)ccc1NC(=O)COc1ccccc1C(=O)OCC(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C28H27ClN2O6/c1-35-25-15-19(29)13-14-23(25)31-26(32)16-36-24-12-5-4-10-21(24)28(34)37-17-27(33)30-22-11-6-8-18-7-2-3-9-20(18)22/h2-5,7,9-10,12-15,22H,6,8,11,16-17H2,1H3,(H,30,33)(H,31,32)/t22-/m0/s1
InChIKeyWSXKPFNOCDZNKN-QFIPXVFZSA-N
MW522.99 g/mol
LogP4.72
Rot. Bonds9

About [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[2-(4-chloro-2-methoxyanilino)-2-oxoethoxy]benzoate

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[2-(4-chloro-2-methoxyanilino)-2-oxoethoxy]benzoate (PubChem CID 2472553) has the molecular formula C28H27ClN2O6 and a molecular weight of 522.99 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[2-(4-chloro-2-methoxyanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[2-(4-chloro-2-methoxyanilino)-2-oxoethoxy]benzoate
PubChem CID2472553
Molecular FormulaC28H27ClN2O6
Molecular Weight522.99 g/mol
Exact Mass522.16
IUPAC Name[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[2-(4-chloro-2-methoxyanilino)-2-oxoethoxy]benzoate
SMILESCOc1cc(Cl)ccc1NC(=O)COc1ccccc1C(=O)OCC(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C28H27ClN2O6/c1-35-25-15-19(29)13-14-23(25)31-26(32)16-36-24-12-5-4-10-21(24)28(34)37-17-27(33)30-22-11-6-8-18-7-2-3-9-20(18)22/h2-5,7,9-10,12-15,22H,6,8,11,16-17H2,1H3,(H,30,33)(H,31,32)/t22-/m0/s1
InChIKeyWSXKPFNOCDZNKN-QFIPXVFZSA-N
XLogP4.72
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[2-(4-chloro-2-methoxyanilino)-2-oxoethoxy]benzoate
CID 2472555
[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
N-(4-chloro-2-methoxyphenyl)-2-[2-methoxy-4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]phenoxy]acetamide
CID 47008087
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-chloro-2-hydroxybenzoate
CID 23735052
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2636087
methyl 4-methoxy-2-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethoxy]benzoate
CID 7705059
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779317
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 2570970
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxybenzoate
CID 2365675
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7467899
2-(2-methoxy-4-methylphenoxy)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2636502

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[2-(4-chloro-2-methoxyanilino)-2-oxoethoxy]benzoate?
The IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[2-(4-chloro-2-methoxyanilino)-2-oxoethoxy]benzoate (CID 2472553) is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[2-(4-chloro-2-methoxyanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[2-(4-chloro-2-methoxyanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[2-(4-chloro-2-methoxyanilino)-2-oxoethoxy]benzoate is COc1cc(Cl)ccc1NC(=O)COc1ccccc1C(=O)OCC(=O)N[C@H]1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[2-(4-chloro-2-methoxyanilino)-2-oxoethoxy]benzoate?
The InChIKey is WSXKPFNOCDZNKN-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H27ClN2O6/c1-35-25-15-19(29)13-14-23(25)31-26(32)16-36-24-12-5-4-10-21(24)28(34)37-17-27(33)30-22-11-6-8-18-7-2-3-9-20(18)22/h2-5,7,9-10,12-15,22H,6,8,11,16-17H2,1H3,(H,30,33)(H,31,32)/t22-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[2-(4-chloro-2-methoxyanilino)-2-oxoethoxy]benzoate?
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[2-(4-chloro-2-methoxyanilino)-2-oxoethoxy]benzoate has a molecular weight of 522.99 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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] 2-[2-(4-chloro-2-methoxyanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 2472553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).