(2E)-2-[(2-chloro-4-methylphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one

C19H17ClO2 — CID 58465465

IUPAC(2E)-2-[(2-chloro-4-methylphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CC/C(=C\c1ccc(C)cc1Cl)C2=O
InChIInChI=1S/C19H17ClO2/c1-12-3-4-14(18(20)9-12)10-15-6-5-13-11-16(22-2)7-8-17(13)19(15)21/h3-4,7-11H,5-6H2,1-2H3/b15-10+
InChIKeyPEIJJBIECPAPIX-XNTDXEJSSA-N
MW312.80 g/mol
LogP4.87
Rot. Bonds2

About (2E)-2-[(2-chloro-4-methylphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one

(2E)-2-[(2-chloro-4-methylphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one (PubChem CID 58465465) has the molecular formula C19H17ClO2 and a molecular weight of 312.80 g/mol. Its IUPAC name is (2E)-2-[(2-chloro-4-methylphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(2-chloro-4-methylphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
PubChem CID58465465
Molecular FormulaC19H17ClO2
Molecular Weight312.80 g/mol
Exact Mass312.09
IUPAC Name(2E)-2-[(2-chloro-4-methylphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CC/C(=C\c1ccc(C)cc1Cl)C2=O
InChIInChI=1S/C19H17ClO2/c1-12-3-4-14(18(20)9-12)10-15-6-5-13-11-16(22-2)7-8-17(13)19(15)21/h3-4,7-11H,5-6H2,1-2H3/b15-10+
InChIKeyPEIJJBIECPAPIX-XNTDXEJSSA-N
XLogP4.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.87
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)-2-[(2-chloro-4-methylphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(2-chloro-4-methylphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one (CID 58465465) is (2E)-2-[(2-chloro-4-methylphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(2-chloro-4-methylphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(2-chloro-4-methylphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one is COc1ccc2c(c1)CC/C(=C\c1ccc(C)cc1Cl)C2=O.
What is the InChIKey of (2E)-2-[(2-chloro-4-methylphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The InChIKey is PEIJJBIECPAPIX-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H17ClO2/c1-12-3-4-14(18(20)9-12)10-15-6-5-13-11-16(22-2)7-8-17(13)19(15)21/h3-4,7-11H,5-6H2,1-2H3/b15-10+.
What are the key properties of (2E)-2-[(2-chloro-4-methylphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
(2E)-2-[(2-chloro-4-methylphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one has a molecular weight of 312.80 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-chloro-4-methylphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 58465465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).