3-[3-[(E)-N-[(2,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid

C20H21Cl2NO4 — CID 25113999

IUPAC3-[3-[(E)-N-[(2,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1cccc(/C(C)=N/OCc2ccc(Cl)cc2Cl)c1)C(=O)O
InChIInChI=1S/C20H21Cl2NO4/c1-3-26-19(20(24)25)10-14-5-4-6-15(9-14)13(2)23-27-12-16-7-8-17(21)11-18(16)22/h4-9,11,19H,3,10,12H2,1-2H3,(H,24,25)/b23-13+
InChIKeyGHRAJZKMYCHFBC-YDZHTSKRSA-N
MW410.30 g/mol
LogP4.97
Rot. Bonds9

About 3-[3-[(E)-N-[(2,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid

3-[3-[(E)-N-[(2,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid (PubChem CID 25113999) has the molecular formula C20H21Cl2NO4 and a molecular weight of 410.30 g/mol. Its IUPAC name is 3-[3-[(E)-N-[(2,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[3-[(E)-N-[(2,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid
PubChem CID25113999
Molecular FormulaC20H21Cl2NO4
Molecular Weight410.30 g/mol
Exact Mass409.08
IUPAC Name3-[3-[(E)-N-[(2,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1cccc(/C(C)=N/OCc2ccc(Cl)cc2Cl)c1)C(=O)O
InChIInChI=1S/C20H21Cl2NO4/c1-3-26-19(20(24)25)10-14-5-4-6-15(9-14)13(2)23-27-12-16-7-8-17(21)11-18(16)22/h4-9,11,19H,3,10,12H2,1-2H3,(H,24,25)/b23-13+
InChIKeyGHRAJZKMYCHFBC-YDZHTSKRSA-N
XLogP4.97
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 54.97
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-N-[(2,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[3-[(E)-N-[(2,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid (CID 25113999) is 3-[3-[(E)-N-[(2,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[3-[(E)-N-[(2,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[3-[(E)-N-[(2,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1cccc(/C(C)=N/OCc2ccc(Cl)cc2Cl)c1)C(=O)O.
What is the InChIKey of 3-[3-[(E)-N-[(2,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid?
The InChIKey is GHRAJZKMYCHFBC-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H21Cl2NO4/c1-3-26-19(20(24)25)10-14-5-4-6-15(9-14)13(2)23-27-12-16-7-8-17(21)11-18(16)22/h4-9,11,19H,3,10,12H2,1-2H3,(H,24,25)/b23-13+.
What are the key properties of 3-[3-[(E)-N-[(2,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid?
3-[3-[(E)-N-[(2,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid has a molecular weight of 410.30 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-N-[(2,4-dichlorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 25113999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).