2-[2-[[4-(2-chloro-2-fluoroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid

C19H17ClFNO4 — CID 173109670

IUPAC2-[2-[[4-(2-chloro-2-fluoroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid
SMILESCCON=C(C(=O)O)c1ccccc1COc1ccc(C=C(F)Cl)cc1
InChIInChI=1S/C19H17ClFNO4/c1-2-26-22-18(19(23)24)16-6-4-3-5-14(16)12-25-15-9-7-13(8-10-15)11-17(20)21/h3-11H,2,12H2,1H3,(H,23,24)
InChIKeyDBXVKNSRXPYKGO-UHFFFAOYSA-N
MW377.80 g/mol
LogP4.60
Rot. Bonds8

About 2-[2-[[4-(2-chloro-2-fluoroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid

2-[2-[[4-(2-chloro-2-fluoroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid (PubChem CID 173109670) has the molecular formula C19H17ClFNO4 and a molecular weight of 377.80 g/mol. Its IUPAC name is 2-[2-[[4-(2-chloro-2-fluoroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid.

Molecular Properties

Compound Name2-[2-[[4-(2-chloro-2-fluoroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid
PubChem CID173109670
Molecular FormulaC19H17ClFNO4
Molecular Weight377.80 g/mol
Exact Mass377.08
IUPAC Name2-[2-[[4-(2-chloro-2-fluoroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid
SMILESCCON=C(C(=O)O)c1ccccc1COc1ccc(C=C(F)Cl)cc1
InChIInChI=1S/C19H17ClFNO4/c1-2-26-22-18(19(23)24)16-6-4-3-5-14(16)12-25-15-9-7-13(8-10-15)11-17(20)21/h3-11H,2,12H2,1H3,(H,23,24)
InChIKeyDBXVKNSRXPYKGO-UHFFFAOYSA-N
XLogP4.60
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.80
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-ethoxyimino-2-[2-(phenoxymethyl)phenyl]acetyl chloride
CID 54129940
methyl 2-[2-[[4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 90795035
(2E)-2-[2-[[2-chloro-3-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid
CID 172967263
2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid
CID 53394940
(2E)-2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid
CID 45108226
(2E)-2-[2-[[3,5-dichloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]methyl]phenyl]-2-methoxyiminoacetic acid
CID 87949281
(2E)-2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-2-methoxyiminoacetic acid
CID 173156941
methyl 2-[2-[[3-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 90963978
2-[2-[(3,5-dichloro-4-hexoxyphenoxy)methyl]phenyl]-2-methoxyiminoacetic acid
CID 91521728
methyl (2E)-2-[2-[[3-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 87558796
(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-(3,3-dibromoprop-2-enoxy)phenoxy]methyl]phenyl]-2-methoxyiminoacetic acid
CID 87949328

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(2-chloro-2-fluoroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid?
The IUPAC name of 2-[2-[[4-(2-chloro-2-fluoroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid (CID 173109670) is 2-[2-[[4-(2-chloro-2-fluoroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid.
What is the SMILES notation for 2-[2-[[4-(2-chloro-2-fluoroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid?
The canonical SMILES for 2-[2-[[4-(2-chloro-2-fluoroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid is CCON=C(C(=O)O)c1ccccc1COc1ccc(C=C(F)Cl)cc1.
What is the InChIKey of 2-[2-[[4-(2-chloro-2-fluoroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid?
The InChIKey is DBXVKNSRXPYKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO4/c1-2-26-22-18(19(23)24)16-6-4-3-5-14(16)12-25-15-9-7-13(8-10-15)11-17(20)21/h3-11H,2,12H2,1H3,(H,23,24).
What are the key properties of 2-[2-[[4-(2-chloro-2-fluoroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid?
2-[2-[[4-(2-chloro-2-fluoroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid has a molecular weight of 377.80 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(2-chloro-2-fluoroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid is sourced from PubChem (CID 173109670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).