(2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one

C19H16ClFO3 — CID 134612066

IUPAC(2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc(/C=C2\CCc3ccc(F)cc3C2=O)c(Cl)c1OC
InChIInChI=1S/C19H16ClFO3/c1-23-16-8-6-12(17(20)19(16)24-2)9-13-4-3-11-5-7-14(21)10-15(11)18(13)22/h5-10H,3-4H2,1-2H3/b13-9+
InChIKeySYXFSJAYLSYUTF-UKTHLTGXSA-N
MW346.79 g/mol
LogP4.71
Rot. Bonds3

About (2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one

(2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one (PubChem CID 134612066) has the molecular formula C19H16ClFO3 and a molecular weight of 346.79 g/mol. Its IUPAC name is (2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one
PubChem CID134612066
Molecular FormulaC19H16ClFO3
Molecular Weight346.79 g/mol
Exact Mass346.08
IUPAC Name(2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc(/C=C2\CCc3ccc(F)cc3C2=O)c(Cl)c1OC
InChIInChI=1S/C19H16ClFO3/c1-23-16-8-6-12(17(20)19(16)24-2)9-13-4-3-11-5-7-14(21)10-15(11)18(13)22/h5-10H,3-4H2,1-2H3/b13-9+
InChIKeySYXFSJAYLSYUTF-UKTHLTGXSA-N
XLogP4.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one (CID 134612066) is (2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one is COc1ccc(/C=C2\CCc3ccc(F)cc3C2=O)c(Cl)c1OC.
What is the InChIKey of (2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one?
The InChIKey is SYXFSJAYLSYUTF-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H16ClFO3/c1-23-16-8-6-12(17(20)19(16)24-2)9-13-4-3-11-5-7-14(21)10-15(11)18(13)22/h5-10H,3-4H2,1-2H3/b13-9+.
What are the key properties of (2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one?
(2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one has a molecular weight of 346.79 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 134612066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).