[2-(N-methoxy-C-methoxycarbonylcarbonimidoyl)phenyl]methyl 1-(2,6-difluorophenyl)cyclopropane-1-carboxylate

C21H19F2NO5 — CID 54290508

IUPAC[2-(N-methoxy-C-methoxycarbonylcarbonimidoyl)phenyl]methyl 1-(2,6-difluorophenyl)cyclopropane-1-carboxylate
SMILESCON=C(C(=O)OC)c1ccccc1COC(=O)C1(c2c(F)cccc2F)CC1
InChIInChI=1S/C21H19F2NO5/c1-27-19(25)18(24-28-2)14-7-4-3-6-13(14)12-29-20(26)21(10-11-21)17-15(22)8-5-9-16(17)23/h3-9H,10-12H2,1-2H3
InChIKeyRXDYSBCIVXAXGD-UHFFFAOYSA-N
MW403.38 g/mol
LogP3.26
Rot. Bonds7

About [2-(N-methoxy-C-methoxycarbonylcarbonimidoyl)phenyl]methyl 1-(2,6-difluorophenyl)cyclopropane-1-carboxylate

[2-(N-methoxy-C-methoxycarbonylcarbonimidoyl)phenyl]methyl 1-(2,6-difluorophenyl)cyclopropane-1-carboxylate (PubChem CID 54290508) has the molecular formula C21H19F2NO5 and a molecular weight of 403.38 g/mol. Its IUPAC name is [2-(N-methoxy-C-methoxycarbonylcarbonimidoyl)phenyl]methyl 1-(2,6-difluorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(N-methoxy-C-methoxycarbonylcarbonimidoyl)phenyl]methyl 1-(2,6-difluorophenyl)cyclopropane-1-carboxylate
PubChem CID54290508
Molecular FormulaC21H19F2NO5
Molecular Weight403.38 g/mol
Exact Mass403.12
IUPAC Name[2-(N-methoxy-C-methoxycarbonylcarbonimidoyl)phenyl]methyl 1-(2,6-difluorophenyl)cyclopropane-1-carboxylate
SMILESCON=C(C(=O)OC)c1ccccc1COC(=O)C1(c2c(F)cccc2F)CC1
InChIInChI=1S/C21H19F2NO5/c1-27-19(25)18(24-28-2)14-7-4-3-6-13(14)12-29-20(26)21(10-11-21)17-15(22)8-5-9-16(17)23/h3-9H,10-12H2,1-2H3
InChIKeyRXDYSBCIVXAXGD-UHFFFAOYSA-N
XLogP3.26
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl (2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 157023984
methyl (2Z)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate
CID 11064561
methyl (2E)-2-[2-[[(E)-1-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 173271663
methyl 2-methoxyimino-2-[2-[(2-methoxyphenoxy)methyl]phenyl]acetate
CID 139669220
methyl (2E)-2-[2-fluoro-6-(methoxymethyl)phenyl]-2-methoxyiminoacetate
CID 142801369
methyl (2Z)-2-methoxyimino-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]oxymethyl]phenyl]acetate
CID 154724313
methyl 2-[2-[[4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 90795035
methyl 2-[2-[[(1-chloro-2-methoxyiminobutylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 85387157
methyl 2-[2-[[[3-(4-chlorophenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 91027398
methyl (2E)-2-methoxyimino-2-[2-(piperidin-1-ylmethyl)phenyl]acetate
CID 10891589
methyl (2E)-2-[2-[(4-acetylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 18649055
methyl 2-[2-[(4-acetylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 54461346

Frequently Asked Questions

What is the IUPAC name of [2-(N-methoxy-C-methoxycarbonylcarbonimidoyl)phenyl]methyl 1-(2,6-difluorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of [2-(N-methoxy-C-methoxycarbonylcarbonimidoyl)phenyl]methyl 1-(2,6-difluorophenyl)cyclopropane-1-carboxylate (CID 54290508) is [2-(N-methoxy-C-methoxycarbonylcarbonimidoyl)phenyl]methyl 1-(2,6-difluorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [2-(N-methoxy-C-methoxycarbonylcarbonimidoyl)phenyl]methyl 1-(2,6-difluorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for [2-(N-methoxy-C-methoxycarbonylcarbonimidoyl)phenyl]methyl 1-(2,6-difluorophenyl)cyclopropane-1-carboxylate is CON=C(C(=O)OC)c1ccccc1COC(=O)C1(c2c(F)cccc2F)CC1.
What is the InChIKey of [2-(N-methoxy-C-methoxycarbonylcarbonimidoyl)phenyl]methyl 1-(2,6-difluorophenyl)cyclopropane-1-carboxylate?
The InChIKey is RXDYSBCIVXAXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO5/c1-27-19(25)18(24-28-2)14-7-4-3-6-13(14)12-29-20(26)21(10-11-21)17-15(22)8-5-9-16(17)23/h3-9H,10-12H2,1-2H3.
What are the key properties of [2-(N-methoxy-C-methoxycarbonylcarbonimidoyl)phenyl]methyl 1-(2,6-difluorophenyl)cyclopropane-1-carboxylate?
[2-(N-methoxy-C-methoxycarbonylcarbonimidoyl)phenyl]methyl 1-(2,6-difluorophenyl)cyclopropane-1-carboxylate has a molecular weight of 403.38 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methoxy-C-methoxycarbonylcarbonimidoyl)phenyl]methyl 1-(2,6-difluorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 54290508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).