2-diethoxyphosphoryloxyimino-2-(3,4-dimethoxyphenyl)acetic acid

C14H20NO8P — CID 73414404

IUPAC2-diethoxyphosphoryloxyimino-2-(3,4-dimethoxyphenyl)acetic acid
SMILESCCOP(=O)(OCC)ON=C(C(=O)O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C14H20NO8P/c1-5-21-24(18,22-6-2)23-15-13(14(16)17)10-7-8-11(19-3)12(9-10)20-4/h7-9H,5-6H2,1-4H3,(H,16,17)
InChIKeyIPICHDRFAVZJNJ-UHFFFAOYSA-N
MW361.29 g/mol
LogP2.69
Rot. Bonds10

About 2-diethoxyphosphoryloxyimino-2-(3,4-dimethoxyphenyl)acetic acid

2-diethoxyphosphoryloxyimino-2-(3,4-dimethoxyphenyl)acetic acid (PubChem CID 73414404) has the molecular formula C14H20NO8P and a molecular weight of 361.29 g/mol. Its IUPAC name is 2-diethoxyphosphoryloxyimino-2-(3,4-dimethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-diethoxyphosphoryloxyimino-2-(3,4-dimethoxyphenyl)acetic acid
PubChem CID73414404
Molecular FormulaC14H20NO8P
Molecular Weight361.29 g/mol
Exact Mass361.09
IUPAC Name2-diethoxyphosphoryloxyimino-2-(3,4-dimethoxyphenyl)acetic acid
SMILESCCOP(=O)(OCC)ON=C(C(=O)O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C14H20NO8P/c1-5-21-24(18,22-6-2)23-15-13(14(16)17)10-7-8-11(19-3)12(9-10)20-4/h7-9H,5-6H2,1-4H3,(H,16,17)
InChIKeyIPICHDRFAVZJNJ-UHFFFAOYSA-N
XLogP2.69
TPSA112.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-diethoxyphosphoryloxyimino-2-(3,4-dimethoxyphenyl)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

diethyl [2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
CID 59330764
ethyl (2E)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyloxyiminoacetate
CID 22648636
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
3,4-dimethoxybenzoic acid;methanol
CID 144580050
1-methoxyethyl 2-(3,4-dimethoxyphenyl)-2-methylsulfonyloxyiminoacetate
CID 123464873
(2Z)-2-(3-chloro-4-methoxyphenyl)-2-prop-2-enoxyiminoacetic acid
CID 19978752
(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methanone
CID 14297393
3-ethoxy-4-methoxybenzoate
CID 7020473
N-(2-bromo-3-ethylpentyl)-3,4-dimethoxybenzamide
CID 106288438
N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]benzamide
CID 40604063
(3-ethoxy-4-methoxyphenyl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 69205784
3,4-dimethoxy-N'-propanoylbenzohydrazide
CID 785401

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryloxyimino-2-(3,4-dimethoxyphenyl)acetic acid?
The IUPAC name of 2-diethoxyphosphoryloxyimino-2-(3,4-dimethoxyphenyl)acetic acid (CID 73414404) is 2-diethoxyphosphoryloxyimino-2-(3,4-dimethoxyphenyl)acetic acid.
What is the SMILES notation for 2-diethoxyphosphoryloxyimino-2-(3,4-dimethoxyphenyl)acetic acid?
The canonical SMILES for 2-diethoxyphosphoryloxyimino-2-(3,4-dimethoxyphenyl)acetic acid is CCOP(=O)(OCC)ON=C(C(=O)O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-diethoxyphosphoryloxyimino-2-(3,4-dimethoxyphenyl)acetic acid?
The InChIKey is IPICHDRFAVZJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20NO8P/c1-5-21-24(18,22-6-2)23-15-13(14(16)17)10-7-8-11(19-3)12(9-10)20-4/h7-9H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 2-diethoxyphosphoryloxyimino-2-(3,4-dimethoxyphenyl)acetic acid?
2-diethoxyphosphoryloxyimino-2-(3,4-dimethoxyphenyl)acetic acid has a molecular weight of 361.29 g/mol, XLogP of 2.69, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryloxyimino-2-(3,4-dimethoxyphenyl)acetic acid is sourced from PubChem (CID 73414404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).