methyl 2-[2-[[[1-(4-diethoxyphosphorylphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C26H33N2O8P — CID 72611070

IUPACmethyl 2-[2-[[[1-(4-diethoxyphosphorylphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCCOP(=O)(OCC)c1ccc(C(=NOC)C(C)=NOCc2ccccc2C(=COC)C(=O)OC)cc1
InChIInChI=1S/C26H33N2O8P/c1-7-35-37(30,36-8-2)22-15-13-20(14-16-22)25(28-33-6)19(3)27-34-17-21-11-9-10-12-23(21)24(18-31-4)26(29)32-5/h9-16,18H,7-8,17H2,1-6H3
InChIKeySLIJKWHRFHCZSR-UHFFFAOYSA-N
MW532.53 g/mol
LogP4.68
Rot. Bonds14

About methyl 2-[2-[[[1-(4-diethoxyphosphorylphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl 2-[2-[[[1-(4-diethoxyphosphorylphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 72611070) has the molecular formula C26H33N2O8P and a molecular weight of 532.53 g/mol. Its IUPAC name is methyl 2-[2-[[[1-(4-diethoxyphosphorylphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[[[1-(4-diethoxyphosphorylphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID72611070
Molecular FormulaC26H33N2O8P
Molecular Weight532.53 g/mol
Exact Mass532.20
IUPAC Namemethyl 2-[2-[[[1-(4-diethoxyphosphorylphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCCOP(=O)(OCC)c1ccc(C(=NOC)C(C)=NOCc2ccccc2C(=COC)C(=O)OC)cc1
InChIInChI=1S/C26H33N2O8P/c1-7-35-37(30,36-8-2)22-15-13-20(14-16-22)25(28-33-6)19(3)27-34-17-21-11-9-10-12-23(21)24(18-31-4)26(29)32-5/h9-16,18H,7-8,17H2,1-6H3
InChIKeySLIJKWHRFHCZSR-UHFFFAOYSA-N
XLogP4.68
TPSA114.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.53
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[[[1-[4-[2-(2,4-dichlorophenyl)ethyl]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 54061780
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 (Z)-3-hydroxy-2-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate
CID 59973026
methyl 2-[2-(dimethoxyphosphoryloxymethyl)phenyl]-3-methoxyprop-2-enoate
CID 54169647
methyl (E)-2-[2-[[(E)-3-formyliminobutan-2-ylideneamino]oxymethyl]phenyl]but-2-enoate
CID 59954586
methyl 2-[2-[[[1-[4-[(2,2-dichlorocyclopropyl)methoxy]-2-fluorophenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 54325187
methyl 2-[2-[[[1-(4-cyclopentyloxyphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 54000712
methyl (E)-2-[2-[[(Z)-[(E)-pent-3-en-2-ylidene]amino]oxymethyl]phenyl]but-2-enoate
CID 91392906
methyl 3-methoxy-2-[2-[[[(1E)-1-prop-2-ynoxyimino-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate
CID 172938924
methyl 2-[2-[[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 57092395
methyl (2Z)-2-methoxyimino-2-[2-[[(Z)-[(3Z)-3-methoxyimino-4-methylpentan-2-ylidene]amino]oxymethyl]phenyl]acetate
CID 24757310
methyl (E)-2-[2-[[[(2E)-2-methoxyimino-2-phenylacetyl]amino]oxymethyl]phenyl]but-2-enoate
CID 10872642

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[[1-(4-diethoxyphosphorylphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-[[[1-(4-diethoxyphosphorylphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 72611070) is methyl 2-[2-[[[1-(4-diethoxyphosphorylphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-[[[1-(4-diethoxyphosphorylphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-[[[1-(4-diethoxyphosphorylphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CCOP(=O)(OCC)c1ccc(C(=NOC)C(C)=NOCc2ccccc2C(=COC)C(=O)OC)cc1.
What is the InChIKey of methyl 2-[2-[[[1-(4-diethoxyphosphorylphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is SLIJKWHRFHCZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N2O8P/c1-7-35-37(30,36-8-2)22-15-13-20(14-16-22)25(28-33-6)19(3)27-34-17-21-11-9-10-12-23(21)24(18-31-4)26(29)32-5/h9-16,18H,7-8,17H2,1-6H3.
What are the key properties of methyl 2-[2-[[[1-(4-diethoxyphosphorylphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl 2-[2-[[[1-(4-diethoxyphosphorylphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 532.53 g/mol, XLogP of 4.68, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[[1-(4-diethoxyphosphorylphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 72611070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).