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

C20H17Cl2NO5 — CID 87949265

IUPAC(2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetic acid
SMILESC#CC(C)Oc1c(Cl)cc(OCc2ccccc2/C(=N\OC)C(=O)O)cc1Cl
InChIInChI=1S/C20H17Cl2NO5/c1-4-12(2)28-19-16(21)9-14(10-17(19)22)27-11-13-7-5-6-8-15(13)18(20(24)25)23-26-3/h1,5-10,12H,11H2,2-3H3,(H,24,25)/b23-18+
InChIKeyNHKCFISSCNUQQH-PTGBLXJZSA-N
MW422.26 g/mol
LogP4.41
Rot. Bonds8

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

(2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetic acid (PubChem CID 87949265) has the molecular formula C20H17Cl2NO5 and a molecular weight of 422.26 g/mol. Its IUPAC name is (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetic acid.

Molecular Properties

Compound Name(2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetic acid
PubChem CID87949265
Molecular FormulaC20H17Cl2NO5
Molecular Weight422.26 g/mol
Exact Mass421.05
IUPAC Name(2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetic acid
SMILESC#CC(C)Oc1c(Cl)cc(OCc2ccccc2/C(=N\OC)C(=O)O)cc1Cl
InChIInChI=1S/C20H17Cl2NO5/c1-4-12(2)28-19-16(21)9-14(10-17(19)22)27-11-13-7-5-6-8-15(13)18(20(24)25)23-26-3/h1,5-10,12H,11H2,2-3H3,(H,24,25)/b23-18+
InChIKeyNHKCFISSCNUQQH-PTGBLXJZSA-N
XLogP4.41
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.26
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 87774853
2-[2-[[3,5-dichloro-4-(cyclopropylmethoxy)phenoxy]methyl]phenyl]-2-methoxyiminoacetic acid
CID 91040427
2-[2-[(3,5-dichloro-4-hexoxyphenoxy)methyl]phenyl]-2-methoxyiminoacetic acid
CID 91521728
(2E)-2-[2-[[3,5-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]methyl]phenyl]-2-methoxyiminoacetic acid
CID 87949328
(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
(2E)-2-[2-[[4-(3-bromo-4,4,4-trifluorobut-2-enoxy)-3,5-dichlorophenoxy]methyl]phenyl]-2-methoxyiminoacetic acid
CID 87949247
(2E)-2-[2-[(3,5-dichloro-4-methoxyphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87773755
(E)-2-[2-[(3,5-dichloro-4-propan-2-yloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 69304191
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-[2-(2-ethoxyethoxy)ethoxy]phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87774025
(2E)-2-methoxyimino-N-methyl-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]acetamide
CID 22847652

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetic acid?
The IUPAC name of (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetic acid (CID 87949265) is (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetic acid.
What is the SMILES notation for (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetic acid?
The canonical SMILES for (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetic acid is C#CC(C)Oc1c(Cl)cc(OCc2ccccc2/C(=N\OC)C(=O)O)cc1Cl.
What is the InChIKey of (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetic acid?
The InChIKey is NHKCFISSCNUQQH-PTGBLXJZSA-N. The full InChI is InChI=1S/C20H17Cl2NO5/c1-4-12(2)28-19-16(21)9-14(10-17(19)22)27-11-13-7-5-6-8-15(13)18(20(24)25)23-26-3/h1,5-10,12H,11H2,2-3H3,(H,24,25)/b23-18+.
What are the key properties of (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetic acid?
(2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetic acid has a molecular weight of 422.26 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[(4-but-3-yn-2-yloxy-3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyiminoacetic acid is sourced from PubChem (CID 87949265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).