2-(2,2-dichloroacetyl)oxyimino-2-(4-phenylmethoxyphenyl)acetic acid

C17H13Cl2NO5 — CID 88788273

IUPAC2-(2,2-dichloroacetyl)oxyimino-2-(4-phenylmethoxyphenyl)acetic acid
SMILESO=C(O)C(=NOC(=O)C(Cl)Cl)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H13Cl2NO5/c18-15(19)17(23)25-20-14(16(21)22)12-6-8-13(9-7-12)24-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H,21,22)
InChIKeyCIYXBPYTRNIRMN-UHFFFAOYSA-N
MW382.20 g/mol
LogP3.40
Rot. Bonds7

About 2-(2,2-dichloroacetyl)oxyimino-2-(4-phenylmethoxyphenyl)acetic acid

2-(2,2-dichloroacetyl)oxyimino-2-(4-phenylmethoxyphenyl)acetic acid (PubChem CID 88788273) has the molecular formula C17H13Cl2NO5 and a molecular weight of 382.20 g/mol. Its IUPAC name is 2-(2,2-dichloroacetyl)oxyimino-2-(4-phenylmethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(2,2-dichloroacetyl)oxyimino-2-(4-phenylmethoxyphenyl)acetic acid
PubChem CID88788273
Molecular FormulaC17H13Cl2NO5
Molecular Weight382.20 g/mol
Exact Mass381.02
IUPAC Name2-(2,2-dichloroacetyl)oxyimino-2-(4-phenylmethoxyphenyl)acetic acid
SMILESO=C(O)C(=NOC(=O)C(Cl)Cl)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H13Cl2NO5/c18-15(19)17(23)25-20-14(16(21)22)12-6-8-13(9-7-12)24-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H,21,22)
InChIKeyCIYXBPYTRNIRMN-UHFFFAOYSA-N
XLogP3.40
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2,2-dichloroacetyl)oxyimino-2-(4-phenylmethoxyphenyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[amino-[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]amino] 2,2-dichloroacetate
CID 2726450
4-phenylmethoxybenzoic acid
CID 68896574
2-amino-1-(4-phenylmethoxyphenyl)ethanone
CID 14579463
2-chloro-1-(4-phenylmethoxyphenyl)ethanone
CID 14579462
(2-amino-2-oxoethyl) 4-phenylmethoxybenzoate
CID 2607609
4-phenylmethoxybenzoyl fluoride
CID 154719359
3-hydroxy-3-(4-phenylmethoxyphenyl)propanamide
CID 110024303
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
2-oxo-2-[(4-phenylmethoxyphenyl)methoxy]acetic acid
CID 57045753
2-methylpropyl 4-phenylmethoxybenzoate
CID 19702441
2-(4-phenylmethoxyphenoxy)ethyl carbamate
CID 175203951
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dichloroacetyl)oxyimino-2-(4-phenylmethoxyphenyl)acetic acid?
The IUPAC name of 2-(2,2-dichloroacetyl)oxyimino-2-(4-phenylmethoxyphenyl)acetic acid (CID 88788273) is 2-(2,2-dichloroacetyl)oxyimino-2-(4-phenylmethoxyphenyl)acetic acid.
What is the SMILES notation for 2-(2,2-dichloroacetyl)oxyimino-2-(4-phenylmethoxyphenyl)acetic acid?
The canonical SMILES for 2-(2,2-dichloroacetyl)oxyimino-2-(4-phenylmethoxyphenyl)acetic acid is O=C(O)C(=NOC(=O)C(Cl)Cl)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-(2,2-dichloroacetyl)oxyimino-2-(4-phenylmethoxyphenyl)acetic acid?
The InChIKey is CIYXBPYTRNIRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO5/c18-15(19)17(23)25-20-14(16(21)22)12-6-8-13(9-7-12)24-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H,21,22).
What are the key properties of 2-(2,2-dichloroacetyl)oxyimino-2-(4-phenylmethoxyphenyl)acetic acid?
2-(2,2-dichloroacetyl)oxyimino-2-(4-phenylmethoxyphenyl)acetic acid has a molecular weight of 382.20 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dichloroacetyl)oxyimino-2-(4-phenylmethoxyphenyl)acetic acid is sourced from PubChem (CID 88788273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).