methyl 2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-4-methoxybutanoate

C19H21ClO5 — CID 68775221

IUPACmethyl 2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-4-methoxybutanoate
SMILESCOCCC(=Cc1c(Cl)c(OC)c2ccccc2c1OC)C(=O)OC
InChIInChI=1S/C19H21ClO5/c1-22-10-9-12(19(21)25-4)11-15-16(20)18(24-3)14-8-6-5-7-13(14)17(15)23-2/h5-8,11H,9-10H2,1-4H3
InChIKeyREHCLJOBPZRTRT-UHFFFAOYSA-N
MW364.83 g/mol
LogP4.10
Rot. Bonds7

About methyl 2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-4-methoxybutanoate

methyl 2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-4-methoxybutanoate (PubChem CID 68775221) has the molecular formula C19H21ClO5 and a molecular weight of 364.83 g/mol. Its IUPAC name is methyl 2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-4-methoxybutanoate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-4-methoxybutanoate
PubChem CID68775221
Molecular FormulaC19H21ClO5
Molecular Weight364.83 g/mol
Exact Mass364.11
IUPAC Namemethyl 2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-4-methoxybutanoate
SMILESCOCCC(=Cc1c(Cl)c(OC)c2ccccc2c1OC)C(=O)OC
InChIInChI=1S/C19H21ClO5/c1-22-10-9-12(19(21)25-4)11-15-16(20)18(24-3)14-8-6-5-7-13(14)17(15)23-2/h5-8,11H,9-10H2,1-4H3
InChIKeyREHCLJOBPZRTRT-UHFFFAOYSA-N
XLogP4.10
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-4-methoxybutanoate?
The IUPAC name of methyl 2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-4-methoxybutanoate (CID 68775221) is methyl 2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-4-methoxybutanoate.
What is the SMILES notation for methyl 2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-4-methoxybutanoate?
The canonical SMILES for methyl 2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-4-methoxybutanoate is COCCC(=Cc1c(Cl)c(OC)c2ccccc2c1OC)C(=O)OC.
What is the InChIKey of methyl 2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-4-methoxybutanoate?
The InChIKey is REHCLJOBPZRTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO5/c1-22-10-9-12(19(21)25-4)11-15-16(20)18(24-3)14-8-6-5-7-13(14)17(15)23-2/h5-8,11H,9-10H2,1-4H3.
What are the key properties of methyl 2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-4-methoxybutanoate?
methyl 2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-4-methoxybutanoate has a molecular weight of 364.83 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-4-methoxybutanoate is sourced from PubChem (CID 68775221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).