methyl (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetate

C21H19Cl2NO5 — CID 87774853

IUPACmethyl (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetate
SMILESC#CC(C)Oc1c(Cl)cc(OCc2ccccc2/C(=N\OC)C(=O)OC)cc1Cl
InChIInChI=1S/C21H19Cl2NO5/c1-5-13(2)29-20-17(22)10-15(11-18(20)23)28-12-14-8-6-7-9-16(14)19(24-27-4)21(25)26-3/h1,6-11,13H,12H2,2-4H3/b24-19+
InChIKeyWRGLLSPRWNSPCF-LYBHJNIJSA-N
MW436.29 g/mol
LogP4.50
Rot. Bonds8

About methyl (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetate

methyl (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetate (PubChem CID 87774853) has the molecular formula C21H19Cl2NO5 and a molecular weight of 436.29 g/mol. Its IUPAC name is methyl (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetate
PubChem CID87774853
Molecular FormulaC21H19Cl2NO5
Molecular Weight436.29 g/mol
Exact Mass435.06
IUPAC Namemethyl (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetate
SMILESC#CC(C)Oc1c(Cl)cc(OCc2ccccc2/C(=N\OC)C(=O)OC)cc1Cl
InChIInChI=1S/C21H19Cl2NO5/c1-5-13(2)29-20-17(22)10-15(11-18(20)23)28-12-14-8-6-7-9-16(14)19(24-27-4)21(25)26-3/h1,6-11,13H,12H2,2-4H3/b24-19+
InChIKeyWRGLLSPRWNSPCF-LYBHJNIJSA-N
XLogP4.50
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.29
LogP ≤ 54.50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetic acid
CID 87949265
(2E)-2-[2-[(3,5-dichloro-4-methoxyphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87773755
methyl 2-[2-[[3-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 90963978
methyl (2E)-2-[2-[[3-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 87558796
2-[2-[[3,5-dichloro-4-(2,2-dimethylpropoxy)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 173157091
(2E)-2-[2-[[3,5-dichloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]methyl]phenyl]-2-methoxyiminoacetic acid
CID 87949281
methyl (2E)-2-[2-[(4-acetylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 18649055
methyl 2-[2-[(4-acetylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 54461346
2-[2-[(3,5-dichloro-4-hexoxyphenoxy)methyl]phenyl]-2-methoxyiminoacetic acid
CID 91521728
2-[2-[[3,5-dichloro-4-(cyclopropylmethoxy)phenoxy]methyl]phenyl]-2-methoxyiminoacetic acid
CID 91040427
methyl (E)-2-[2-[(3,5-dichloro-4-prop-2-ynoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 87774170
methyl 2-[2-[[4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 90795035

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetate (CID 87774853) is methyl (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetate is C#CC(C)Oc1c(Cl)cc(OCc2ccccc2/C(=N\OC)C(=O)OC)cc1Cl.
What is the InChIKey of methyl (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is WRGLLSPRWNSPCF-LYBHJNIJSA-N. The full InChI is InChI=1S/C21H19Cl2NO5/c1-5-13(2)29-20-17(22)10-15(11-18(20)23)28-12-14-8-6-7-9-16(14)19(24-27-4)21(25)26-3/h1,6-11,13H,12H2,2-4H3/b24-19+.
What are the key properties of methyl (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 436.29 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 87774853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).