[(2-methoxyphenyl)methylideneamino] 2,3,3-trichloroprop-2-enoate

C11H8Cl3NO3 — CID 54323517

IUPAC[(2-methoxyphenyl)methylideneamino] 2,3,3-trichloroprop-2-enoate
SMILESCOc1ccccc1C=NOC(=O)C(Cl)=C(Cl)Cl
InChIInChI=1S/C11H8Cl3NO3/c1-17-8-5-3-2-4-7(8)6-15-18-11(16)9(12)10(13)14/h2-6H,1H3
InChIKeySTHOFMBGUSXTSO-UHFFFAOYSA-N
MW308.55 g/mol
LogP3.46
Rot. Bonds4

About [(2-methoxyphenyl)methylideneamino] 2,3,3-trichloroprop-2-enoate

[(2-methoxyphenyl)methylideneamino] 2,3,3-trichloroprop-2-enoate (PubChem CID 54323517) has the molecular formula C11H8Cl3NO3 and a molecular weight of 308.55 g/mol. Its IUPAC name is [(2-methoxyphenyl)methylideneamino] 2,3,3-trichloroprop-2-enoate.

Molecular Properties

Compound Name[(2-methoxyphenyl)methylideneamino] 2,3,3-trichloroprop-2-enoate
PubChem CID54323517
Molecular FormulaC11H8Cl3NO3
Molecular Weight308.55 g/mol
Exact Mass306.96
IUPAC Name[(2-methoxyphenyl)methylideneamino] 2,3,3-trichloroprop-2-enoate
SMILESCOc1ccccc1C=NOC(=O)C(Cl)=C(Cl)Cl
InChIInChI=1S/C11H8Cl3NO3/c1-17-8-5-3-2-4-7(8)6-15-18-11(16)9(12)10(13)14/h2-6H,1H3
InChIKeySTHOFMBGUSXTSO-UHFFFAOYSA-N
XLogP3.46
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.55
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-methoxyphenyl)methylideneamino]acetate
CID 4863442
(E)-N-ethoxy-1-(2-methoxyphenyl)methanimine
CID 11378847
[(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate
CID 728085
[(Z)-(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate
CID 5398323
methyl (Z)-2-methoxy-3-(2-methoxyphenyl)prop-2-enoate
CID 10867868
2-[4-[(2-methoxyphenyl)methylideneamino]butyliminomethyl]phenol
CID 135730678
2-[(E)-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 135478776
[2-[(Z)-methylcarbamoyloxyiminomethyl]phenyl] N-methylcarbamate
CID 6516895
methyl 4-[[(E)-(2-methoxyphenyl)methylideneamino]oxymethyl]benzoate
CID 6905552
1-(2-methoxyphenyl)-N-phenylmethoxymethanimine
CID 75981021
N-[(2R)-butan-2-yl]-2-[(Z)-(2-methoxyphenyl)methylideneamino]oxyacetamide
CID 7664433
2-[(Z)-(2-methoxyphenyl)methylideneamino]oxy-N-(2,4,5-trichlorophenyl)acetamide
CID 7664016

Frequently Asked Questions

What is the IUPAC name of [(2-methoxyphenyl)methylideneamino] 2,3,3-trichloroprop-2-enoate?
The IUPAC name of [(2-methoxyphenyl)methylideneamino] 2,3,3-trichloroprop-2-enoate (CID 54323517) is [(2-methoxyphenyl)methylideneamino] 2,3,3-trichloroprop-2-enoate.
What is the SMILES notation for [(2-methoxyphenyl)methylideneamino] 2,3,3-trichloroprop-2-enoate?
The canonical SMILES for [(2-methoxyphenyl)methylideneamino] 2,3,3-trichloroprop-2-enoate is COc1ccccc1C=NOC(=O)C(Cl)=C(Cl)Cl.
What is the InChIKey of [(2-methoxyphenyl)methylideneamino] 2,3,3-trichloroprop-2-enoate?
The InChIKey is STHOFMBGUSXTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl3NO3/c1-17-8-5-3-2-4-7(8)6-15-18-11(16)9(12)10(13)14/h2-6H,1H3.
What are the key properties of [(2-methoxyphenyl)methylideneamino] 2,3,3-trichloroprop-2-enoate?
[(2-methoxyphenyl)methylideneamino] 2,3,3-trichloroprop-2-enoate has a molecular weight of 308.55 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methoxyphenyl)methylideneamino] 2,3,3-trichloroprop-2-enoate is sourced from PubChem (CID 54323517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).