2-[2-[[4-(4-chlorophenyl)but-3-en-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetic acid

C20H19ClN2O4 — CID 91365812

IUPAC2-[2-[[4-(4-chlorophenyl)but-3-en-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetic acid
SMILESCON=C(C(=O)O)c1ccccc1CON=C(C)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O4/c1-14(7-8-15-9-11-17(21)12-10-15)22-27-13-16-5-3-4-6-18(16)19(20(24)25)23-26-2/h3-12H,13H2,1-2H3,(H,24,25)
InChIKeyZCQQBZROPKXNES-UHFFFAOYSA-N
MW386.84 g/mol
LogP4.38
Rot. Bonds8

About 2-[2-[[4-(4-chlorophenyl)but-3-en-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetic acid

2-[2-[[4-(4-chlorophenyl)but-3-en-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetic acid (PubChem CID 91365812) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is 2-[2-[[4-(4-chlorophenyl)but-3-en-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetic acid.

Molecular Properties

Compound Name2-[2-[[4-(4-chlorophenyl)but-3-en-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetic acid
PubChem CID91365812
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name2-[2-[[4-(4-chlorophenyl)but-3-en-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetic acid
SMILESCON=C(C(=O)O)c1ccccc1CON=C(C)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O4/c1-14(7-8-15-9-11-17(21)12-10-15)22-27-13-16-5-3-4-6-18(16)19(20(24)25)23-26-2/h3-12H,13H2,1-2H3,(H,24,25)
InChIKeyZCQQBZROPKXNES-UHFFFAOYSA-N
XLogP4.38
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 54.38
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'}

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Related Compounds

(E)-2-[2-[[[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoic acid
CID 166732161
N-[(E)-C-[2-[[(E)-[(E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-N-methoxycarbonimidoyl]acetamide
CID 142489308
methyl (2E)-2-[2-[[(Z)-benzylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 90800488
methyl 2-[2-[(benzylideneamino)oxymethyl]phenyl]-2-methoxyiminoacetate
CID 72606228
(2E)-2-[2-[[(E)-1-(4-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylethanimidoyl chloride
CID 59871403
2-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxyacetohydrazide
CID 46191883
methyl (2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 157023984
(2E)-2-[2-[[3,5-dichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]methyl]phenyl]-2-methoxyiminoacetic acid
CID 87949328
2-[2-[[4-(2-chloro-2-fluoroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid
CID 173109670
methyl (E)-2-[2-[[(Z)-[(E)-pent-3-en-2-ylidene]amino]oxymethyl]phenyl]but-2-enoate
CID 91392906
(2E)-2-[2-[[(E)-1-(3-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 156812660
methyl (E)-3-[2-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 154420704

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(4-chlorophenyl)but-3-en-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetic acid?
The IUPAC name of 2-[2-[[4-(4-chlorophenyl)but-3-en-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetic acid (CID 91365812) is 2-[2-[[4-(4-chlorophenyl)but-3-en-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetic acid.
What is the SMILES notation for 2-[2-[[4-(4-chlorophenyl)but-3-en-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetic acid?
The canonical SMILES for 2-[2-[[4-(4-chlorophenyl)but-3-en-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetic acid is CON=C(C(=O)O)c1ccccc1CON=C(C)C=Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-[[4-(4-chlorophenyl)but-3-en-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetic acid?
The InChIKey is ZCQQBZROPKXNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-14(7-8-15-9-11-17(21)12-10-15)22-27-13-16-5-3-4-6-18(16)19(20(24)25)23-26-2/h3-12H,13H2,1-2H3,(H,24,25).
What are the key properties of 2-[2-[[4-(4-chlorophenyl)but-3-en-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetic acid?
2-[2-[[4-(4-chlorophenyl)but-3-en-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetic acid has a molecular weight of 386.84 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(4-chlorophenyl)but-3-en-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetic acid is sourced from PubChem (CID 91365812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).