methyl (2E)-2-[2-[[(E)-[4-(difluoromethoxy)-2,3-dihydroinden-1-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate

C22H22F2N2O5 — CID 162434693

IUPACmethyl (2E)-2-[2-[[(E)-[4-(difluoromethoxy)-2,3-dihydroinden-1-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C1\CCc2c(OC(F)F)cccc21
InChIInChI=1S/C22H22F2N2O5/c1-13-6-4-8-16(20(26-29-3)21(27)28-2)17(13)12-30-25-18-11-10-15-14(18)7-5-9-19(15)31-22(23)24/h4-9,22H,10-12H2,1-3H3/b25-18+,26-20+
InChIKeyXYPBXJDPJBKYDW-ICRKYIHISA-N
MW432.42 g/mol
LogP3.99
Rot. Bonds8

About methyl (2E)-2-[2-[[(E)-[4-(difluoromethoxy)-2,3-dihydroinden-1-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate

methyl (2E)-2-[2-[[(E)-[4-(difluoromethoxy)-2,3-dihydroinden-1-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate (PubChem CID 162434693) has the molecular formula C22H22F2N2O5 and a molecular weight of 432.42 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[(E)-[4-(difluoromethoxy)-2,3-dihydroinden-1-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[[(E)-[4-(difluoromethoxy)-2,3-dihydroinden-1-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
PubChem CID162434693
Molecular FormulaC22H22F2N2O5
Molecular Weight432.42 g/mol
Exact Mass432.15
IUPAC Namemethyl (2E)-2-[2-[[(E)-[4-(difluoromethoxy)-2,3-dihydroinden-1-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C1\CCc2c(OC(F)F)cccc21
InChIInChI=1S/C22H22F2N2O5/c1-13-6-4-8-16(20(26-29-3)21(27)28-2)17(13)12-30-25-18-11-10-15-14(18)7-5-9-19(15)31-22(23)24/h4-9,22H,10-12H2,1-3H3/b25-18+,26-20+
InChIKeyXYPBXJDPJBKYDW-ICRKYIHISA-N
XLogP3.99
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
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'}

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Related Compounds

(2E)-2-[2-[[(E)-(4-chloro-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 162434755
(2E)-2-[2-[[(E)-(6-fluoro-4-methyl-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 170087806
methyl (2E)-2-[2-[[(E)-(6-fluoroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 162434719
methyl (2E)-2-[2-[[(E)-1-(2-ethoxyphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024244
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-pyridin-4-ylethylideneamino]oxymethyl]phenyl]acetate
CID 162729279
methyl (2E)-2-[2-[[(E)-1-(2-fluoro-6-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024116
methyl (2E)-2-[2-[[(E)-1-(4-isocyanophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 168786404
methyl (2E)-2-[2-[[(E)-1-(3-tert-butylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024249
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-phenylphenyl)ethylideneamino]oxymethyl]phenyl]acetate
CID 157024030
methyl (2E)-2-[2-[[(E)-1-(2,3-difluoro-5-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 166815558
methyl (2E)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157023853
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]acetate
CID 157024037

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-[[(E)-[4-(difluoromethoxy)-2,3-dihydroinden-1-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[[(E)-[4-(difluoromethoxy)-2,3-dihydroinden-1-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate (CID 162434693) is methyl (2E)-2-[2-[[(E)-[4-(difluoromethoxy)-2,3-dihydroinden-1-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[[(E)-[4-(difluoromethoxy)-2,3-dihydroinden-1-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[[(E)-[4-(difluoromethoxy)-2,3-dihydroinden-1-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C1\CCc2c(OC(F)F)cccc21.
What is the InChIKey of methyl (2E)-2-[2-[[(E)-[4-(difluoromethoxy)-2,3-dihydroinden-1-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?
The InChIKey is XYPBXJDPJBKYDW-ICRKYIHISA-N. The full InChI is InChI=1S/C22H22F2N2O5/c1-13-6-4-8-16(20(26-29-3)21(27)28-2)17(13)12-30-25-18-11-10-15-14(18)7-5-9-19(15)31-22(23)24/h4-9,22H,10-12H2,1-3H3/b25-18+,26-20+.
What are the key properties of methyl (2E)-2-[2-[[(E)-[4-(difluoromethoxy)-2,3-dihydroinden-1-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[[(E)-[4-(difluoromethoxy)-2,3-dihydroinden-1-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate has a molecular weight of 432.42 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[[(E)-[4-(difluoromethoxy)-2,3-dihydroinden-1-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 162434693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).