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

C19H17ClO3 — CID 134612050

IUPAC(2E)-2-[(2-chloro-3-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CC/C(=C\c1cccc(OC)c1Cl)C2=O
InChIInChI=1S/C19H17ClO3/c1-22-15-8-9-16-12(11-15)6-7-14(19(16)21)10-13-4-3-5-17(23-2)18(13)20/h3-5,8-11H,6-7H2,1-2H3/b14-10+
InChIKeyPXQZPJDMMHPXBV-GXDHUFHOSA-N
MW328.80 g/mol
LogP4.57
Rot. Bonds3

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

(2E)-2-[(2-chloro-3-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one (PubChem CID 134612050) has the molecular formula C19H17ClO3 and a molecular weight of 328.80 g/mol. Its IUPAC name is (2E)-2-[(2-chloro-3-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(2-chloro-3-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
PubChem CID134612050
Molecular FormulaC19H17ClO3
Molecular Weight328.80 g/mol
Exact Mass328.09
IUPAC Name(2E)-2-[(2-chloro-3-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CC/C(=C\c1cccc(OC)c1Cl)C2=O
InChIInChI=1S/C19H17ClO3/c1-22-15-8-9-16-12(11-15)6-7-14(19(16)21)10-13-4-3-5-17(23-2)18(13)20/h3-5,8-11H,6-7H2,1-2H3/b14-10+
InChIKeyPXQZPJDMMHPXBV-GXDHUFHOSA-N
XLogP4.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.57
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 (2E)-2-[(2-chloro-3-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(2-chloro-3-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one (CID 134612050) is (2E)-2-[(2-chloro-3-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(2-chloro-3-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(2-chloro-3-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one is COc1ccc2c(c1)CC/C(=C\c1cccc(OC)c1Cl)C2=O.
What is the InChIKey of (2E)-2-[(2-chloro-3-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The InChIKey is PXQZPJDMMHPXBV-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H17ClO3/c1-22-15-8-9-16-12(11-15)6-7-14(19(16)21)10-13-4-3-5-17(23-2)18(13)20/h3-5,8-11H,6-7H2,1-2H3/b14-10+.
What are the key properties of (2E)-2-[(2-chloro-3-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
(2E)-2-[(2-chloro-3-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one has a molecular weight of 328.80 g/mol, XLogP of 4.57, 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-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 134612050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).