methyl 2-[2-[[[1-(4-cyclopentyloxyphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate

C26H31N3O6 — CID 54000712

IUPACmethyl 2-[2-[[[1-(4-cyclopentyloxyphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCON=C(C(C)=NOCc1ccccc1C(=NOC)C(=O)OC)c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C26H31N3O6/c1-18(24(28-32-3)19-13-15-22(16-14-19)35-21-10-6-7-11-21)27-34-17-20-9-5-8-12-23(20)25(29-33-4)26(30)31-2/h5,8-9,12-16,21H,6-7,10-11,17H2,1-4H3
InChIKeyKLJSMAUKTFFXQS-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.47
Rot. Bonds11

About methyl 2-[2-[[[1-(4-cyclopentyloxyphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate

methyl 2-[2-[[[1-(4-cyclopentyloxyphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 54000712) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is methyl 2-[2-[[[1-(4-cyclopentyloxyphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl 2-[2-[[[1-(4-cyclopentyloxyphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
PubChem CID54000712
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Namemethyl 2-[2-[[[1-(4-cyclopentyloxyphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCON=C(C(C)=NOCc1ccccc1C(=NOC)C(=O)OC)c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C26H31N3O6/c1-18(24(28-32-3)19-13-15-22(16-14-19)35-21-10-6-7-11-21)27-34-17-20-9-5-8-12-23(20)25(29-33-4)26(30)31-2/h5,8-9,12-16,21H,6-7,10-11,17H2,1-4H3
InChIKeyKLJSMAUKTFFXQS-UHFFFAOYSA-N
XLogP4.47
TPSA100.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[2-[[[1-(4-cyclopentyloxyphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate with MolForge

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Related Compounds

methyl (2E)-2-[2-[[(E)-4-(4-cyclopropyloxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 162385288
methyl (2Z)-2-methoxyimino-2-[2-[[(Z)-[(3Z)-3-methoxyimino-4-methylpentan-2-ylidene]amino]oxymethyl]phenyl]acetate
CID 24757310
methyl (2Z)-2-[2-[[(E)-[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 172947889
methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-dibromo-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 59973020
methyl 2-[2-[[1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 165361883
methyl (2E)-2-[2-[[(E)-1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 173271663
methyl 2-[2-[[(1-chloro-2-methoxyiminobutylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 85387157
methyl 2-methoxyimino-2-[2-[(2-methoxyphenoxy)methyl]phenyl]acetate
CID 139669220
methyl N-[2-[[[1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate
CID 72640020
N-[4-[(E)-N-methoxy-C-[(E)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-C-methylcarbonimidoyl]carbonimidoyl]phenyl]-N,2,2-trimethylpropanamide
CID 59033390
methyl (2E)-2-[2-[[(Z)-benzylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 90800488
methyl 2-[2-[(benzylideneamino)oxymethyl]phenyl]-2-methoxyiminoacetate
CID 72606228

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[[1-(4-cyclopentyloxyphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl 2-[2-[[[1-(4-cyclopentyloxyphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 54000712) is methyl 2-[2-[[[1-(4-cyclopentyloxyphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl 2-[2-[[[1-(4-cyclopentyloxyphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl 2-[2-[[[1-(4-cyclopentyloxyphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate is CON=C(C(C)=NOCc1ccccc1C(=NOC)C(=O)OC)c1ccc(OC2CCCC2)cc1.
What is the InChIKey of methyl 2-[2-[[[1-(4-cyclopentyloxyphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is KLJSMAUKTFFXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-18(24(28-32-3)19-13-15-22(16-14-19)35-21-10-6-7-11-21)27-34-17-20-9-5-8-12-23(20)25(29-33-4)26(30)31-2/h5,8-9,12-16,21H,6-7,10-11,17H2,1-4H3.
What are the key properties of methyl 2-[2-[[[1-(4-cyclopentyloxyphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
methyl 2-[2-[[[1-(4-cyclopentyloxyphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 481.55 g/mol, XLogP of 4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[[1-(4-cyclopentyloxyphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 54000712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).