2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-3,4,4a,5-tetrahydronaphthalen-1-one

C19H19ClO3 — CID 141458819

IUPAC2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-3,4,4a,5-tetrahydronaphthalen-1-one
SMILESCOc1ccc(C=C2CCC3CC=CC=C3C2=O)c(Cl)c1OC
InChIInChI=1S/C19H19ClO3/c1-22-16-10-9-13(17(20)19(16)23-2)11-14-8-7-12-5-3-4-6-15(12)18(14)21/h3-4,6,9-12H,5,7-8H2,1-2H3
InChIKeyUDKRCNIBAYBOCI-UHFFFAOYSA-N
MW330.81 g/mol
LogP4.61
Rot. Bonds3

About 2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-3,4,4a,5-tetrahydronaphthalen-1-one

2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-3,4,4a,5-tetrahydronaphthalen-1-one (PubChem CID 141458819) has the molecular formula C19H19ClO3 and a molecular weight of 330.81 g/mol. Its IUPAC name is 2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-3,4,4a,5-tetrahydronaphthalen-1-one.

Molecular Properties

Compound Name2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-3,4,4a,5-tetrahydronaphthalen-1-one
PubChem CID141458819
Molecular FormulaC19H19ClO3
Molecular Weight330.81 g/mol
Exact Mass330.10
IUPAC Name2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-3,4,4a,5-tetrahydronaphthalen-1-one
SMILESCOc1ccc(C=C2CCC3CC=CC=C3C2=O)c(Cl)c1OC
InChIInChI=1S/C19H19ClO3/c1-22-16-10-9-13(17(20)19(16)23-2)11-14-8-7-12-5-3-4-6-15(12)18(14)21/h3-4,6,9-12H,5,7-8H2,1-2H3
InChIKeyUDKRCNIBAYBOCI-UHFFFAOYSA-N
XLogP4.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-3,4,4a,5-tetrahydronaphthalen-1-one?
The IUPAC name of 2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-3,4,4a,5-tetrahydronaphthalen-1-one (CID 141458819) is 2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-3,4,4a,5-tetrahydronaphthalen-1-one.
What is the SMILES notation for 2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-3,4,4a,5-tetrahydronaphthalen-1-one?
The canonical SMILES for 2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-3,4,4a,5-tetrahydronaphthalen-1-one is COc1ccc(C=C2CCC3CC=CC=C3C2=O)c(Cl)c1OC.
What is the InChIKey of 2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-3,4,4a,5-tetrahydronaphthalen-1-one?
The InChIKey is UDKRCNIBAYBOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO3/c1-22-16-10-9-13(17(20)19(16)23-2)11-14-8-7-12-5-3-4-6-15(12)18(14)21/h3-4,6,9-12H,5,7-8H2,1-2H3.
What are the key properties of 2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-3,4,4a,5-tetrahydronaphthalen-1-one?
2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-3,4,4a,5-tetrahydronaphthalen-1-one has a molecular weight of 330.81 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-3,4,4a,5-tetrahydronaphthalen-1-one is sourced from PubChem (CID 141458819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).