2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]propanedial;1,2-dimethylhydrazine

C16H21ClN2O4 — CID 142803505

IUPAC2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]propanedial;1,2-dimethylhydrazine
SMILESC=CCOc1c(Cl)cc(C=C(C=O)C=O)cc1OC.CNNC
InChIInChI=1S/C14H13ClO4.C2H8N2/c1-3-4-19-14-12(15)6-10(7-13(14)18-2)5-11(8-16)9-17;1-3-4-2/h3,5-9H,1,4H2,2H3;3-4H,1-2H3
InChIKeyLLPALBOUKNCRIX-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.03
Rot. Bonds8

About 2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]propanedial;1,2-dimethylhydrazine

2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]propanedial;1,2-dimethylhydrazine (PubChem CID 142803505) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is 2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]propanedial;1,2-dimethylhydrazine.

Molecular Properties

Compound Name2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]propanedial;1,2-dimethylhydrazine
PubChem CID142803505
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]propanedial;1,2-dimethylhydrazine
SMILESC=CCOc1c(Cl)cc(C=C(C=O)C=O)cc1OC.CNNC
InChIInChI=1S/C14H13ClO4.C2H8N2/c1-3-4-19-14-12(15)6-10(7-13(14)18-2)5-11(8-16)9-17;1-3-4-2/h3,5-9H,1,4H2,2H3;3-4H,1-2H3
InChIKeyLLPALBOUKNCRIX-UHFFFAOYSA-N
XLogP2.03
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]propanedial;1,2-dimethylhydrazine?
The IUPAC name of 2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]propanedial;1,2-dimethylhydrazine (CID 142803505) is 2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]propanedial;1,2-dimethylhydrazine.
What is the SMILES notation for 2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]propanedial;1,2-dimethylhydrazine?
The canonical SMILES for 2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]propanedial;1,2-dimethylhydrazine is C=CCOc1c(Cl)cc(C=C(C=O)C=O)cc1OC.CNNC.
What is the InChIKey of 2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]propanedial;1,2-dimethylhydrazine?
The InChIKey is LLPALBOUKNCRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO4.C2H8N2/c1-3-4-19-14-12(15)6-10(7-13(14)18-2)5-11(8-16)9-17;1-3-4-2/h3,5-9H,1,4H2,2H3;3-4H,1-2H3.
What are the key properties of 2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]propanedial;1,2-dimethylhydrazine?
2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]propanedial;1,2-dimethylhydrazine has a molecular weight of 340.81 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]propanedial;1,2-dimethylhydrazine is sourced from PubChem (CID 142803505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).