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

C18H14Cl2O2 — CID 134612047

IUPAC(2E)-7-chloro-2-[(2-chloro-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1cccc(/C=C2\CCc3ccc(Cl)cc3C2=O)c1Cl
InChIInChI=1S/C18H14Cl2O2/c1-22-16-4-2-3-12(17(16)20)9-13-6-5-11-7-8-14(19)10-15(11)18(13)21/h2-4,7-10H,5-6H2,1H3/b13-9+
InChIKeyDTSYWDOXTHNFSB-UKTHLTGXSA-N
MW333.21 g/mol
LogP5.21
Rot. Bonds2

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

(2E)-7-chloro-2-[(2-chloro-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 134612047) has the molecular formula C18H14Cl2O2 and a molecular weight of 333.21 g/mol. Its IUPAC name is (2E)-7-chloro-2-[(2-chloro-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-7-chloro-2-[(2-chloro-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID134612047
Molecular FormulaC18H14Cl2O2
Molecular Weight333.21 g/mol
Exact Mass332.04
IUPAC Name(2E)-7-chloro-2-[(2-chloro-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1cccc(/C=C2\CCc3ccc(Cl)cc3C2=O)c1Cl
InChIInChI=1S/C18H14Cl2O2/c1-22-16-4-2-3-12(17(16)20)9-13-6-5-11-7-8-14(19)10-15(11)18(13)21/h2-4,7-10H,5-6H2,1H3/b13-9+
InChIKeyDTSYWDOXTHNFSB-UKTHLTGXSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.21
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2E)-7-chloro-2-[(2-chloro-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-7-chloro-2-[(2-chloro-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one (CID 134612047) is (2E)-7-chloro-2-[(2-chloro-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-7-chloro-2-[(2-chloro-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-7-chloro-2-[(2-chloro-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one is COc1cccc(/C=C2\CCc3ccc(Cl)cc3C2=O)c1Cl.
What is the InChIKey of (2E)-7-chloro-2-[(2-chloro-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is DTSYWDOXTHNFSB-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H14Cl2O2/c1-22-16-4-2-3-12(17(16)20)9-13-6-5-11-7-8-14(19)10-15(11)18(13)21/h2-4,7-10H,5-6H2,1H3/b13-9+.
What are the key properties of (2E)-7-chloro-2-[(2-chloro-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-7-chloro-2-[(2-chloro-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 333.21 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-chloro-2-[(2-chloro-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 134612047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).