methyl 3-[[[6-[2-(oxan-4-ylmethylamino)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxymethyl]benzoate

C27H32N2O6 — CID 76528768

IUPACmethyl 3-[[[6-[2-(oxan-4-ylmethylamino)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(CON=C2CCCc3cc(OCC(=O)NCC4CCOCC4)ccc32)c1
InChIInChI=1S/C27H32N2O6/c1-32-27(31)22-6-2-4-20(14-22)17-35-29-25-7-3-5-21-15-23(8-9-24(21)25)34-18-26(30)28-16-19-10-12-33-13-11-19/h2,4,6,8-9,14-15,19H,3,5,7,10-13,16-18H2,1H3,(H,28,30)
InChIKeyCTGDRNOTBLMTJS-UHFFFAOYSA-N
MW480.56 g/mol
LogP3.65
Rot. Bonds9

About methyl 3-[[[6-[2-(oxan-4-ylmethylamino)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxymethyl]benzoate

methyl 3-[[[6-[2-(oxan-4-ylmethylamino)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxymethyl]benzoate (PubChem CID 76528768) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is methyl 3-[[[6-[2-(oxan-4-ylmethylamino)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[6-[2-(oxan-4-ylmethylamino)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxymethyl]benzoate
PubChem CID76528768
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Namemethyl 3-[[[6-[2-(oxan-4-ylmethylamino)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(CON=C2CCCc3cc(OCC(=O)NCC4CCOCC4)ccc32)c1
InChIInChI=1S/C27H32N2O6/c1-32-27(31)22-6-2-4-20(14-22)17-35-29-25-7-3-5-21-15-23(8-9-24(21)25)34-18-26(30)28-16-19-10-12-33-13-11-19/h2,4,6,8-9,14-15,19H,3,5,7,10-13,16-18H2,1H3,(H,28,30)
InChIKeyCTGDRNOTBLMTJS-UHFFFAOYSA-N
XLogP3.65
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[[[6-[2-(oxan-4-ylmethylamino)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxymethyl]benzoate with MolForge

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Related Compounds

2-[[(5Z)-5-[(4-chlorophenyl)methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]oxy]-N-(oxan-4-ylmethyl)acetamide
CID 88921333
2-[4-[(Z)-C-methyl-N-(oxan-4-ylmethoxy)carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 88921448
2-[4-[C-benzyl-N-[(4-chlorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 76528633
2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 57414079
1-(4-methylpiperazin-1-yl)-2-[[(5E)-5-[[4-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]oxy]ethanone
CID 72694922
2-[[5-(C-ethyl-N-phenylmethoxycarbonimidoyl)-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide
CID 76528552
dimethyl 5-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 2711603
2-[4-[(Z)-C-ethyl-N-(5-ethylpyrimidin-2-yl)oxycarbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 88921555
2-[3-(2-aminoethyl)phenoxy]-N-(cyclopropylmethyl)acetamide
CID 54930853
methyl 3-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]benzoate;hydrochloride
CID 166238732
methyl 2-(oxan-4-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carboxylate
CID 168868445
methyl 3-[[N-(oxolan-3-ylmethyl)anilino]methyl]benzoate
CID 102556392

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[6-[2-(oxan-4-ylmethylamino)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxymethyl]benzoate?
The IUPAC name of methyl 3-[[[6-[2-(oxan-4-ylmethylamino)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxymethyl]benzoate (CID 76528768) is methyl 3-[[[6-[2-(oxan-4-ylmethylamino)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[[[6-[2-(oxan-4-ylmethylamino)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxymethyl]benzoate?
The canonical SMILES for methyl 3-[[[6-[2-(oxan-4-ylmethylamino)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxymethyl]benzoate is COC(=O)c1cccc(CON=C2CCCc3cc(OCC(=O)NCC4CCOCC4)ccc32)c1.
What is the InChIKey of methyl 3-[[[6-[2-(oxan-4-ylmethylamino)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxymethyl]benzoate?
The InChIKey is CTGDRNOTBLMTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-32-27(31)22-6-2-4-20(14-22)17-35-29-25-7-3-5-21-15-23(8-9-24(21)25)34-18-26(30)28-16-19-10-12-33-13-11-19/h2,4,6,8-9,14-15,19H,3,5,7,10-13,16-18H2,1H3,(H,28,30).
What are the key properties of methyl 3-[[[6-[2-(oxan-4-ylmethylamino)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxymethyl]benzoate?
methyl 3-[[[6-[2-(oxan-4-ylmethylamino)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxymethyl]benzoate has a molecular weight of 480.56 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[6-[2-(oxan-4-ylmethylamino)-2-oxoethoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxymethyl]benzoate is sourced from PubChem (CID 76528768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).