(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one

C18H15BrO2 — CID 6307541

IUPAC(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc(Br)cc1/C=C1\CCc2ccccc2C1=O
InChIInChI=1S/C18H15BrO2/c1-21-17-9-8-15(19)11-14(17)10-13-7-6-12-4-2-3-5-16(12)18(13)20/h2-5,8-11H,6-7H2,1H3/b13-10+
InChIKeyGDAFFAZVTDFCJZ-JLHYYAGUSA-N
MW343.22 g/mol
LogP4.67
Rot. Bonds2

About (2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one

(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 6307541) has the molecular formula C18H15BrO2 and a molecular weight of 343.22 g/mol. Its IUPAC name is (2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID6307541
Molecular FormulaC18H15BrO2
Molecular Weight343.22 g/mol
Exact Mass342.03
IUPAC Name(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc(Br)cc1/C=C1\CCc2ccccc2C1=O
InChIInChI=1S/C18H15BrO2/c1-21-17-9-8-15(19)11-14(17)10-13-7-6-12-4-2-3-5-16(12)18(13)20/h2-5,8-11H,6-7H2,1H3/b13-10+
InChIKeyGDAFFAZVTDFCJZ-JLHYYAGUSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.67
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-[(5-bromo-2-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one (CID 6307541) is (2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one is COc1ccc(Br)cc1/C=C1\CCc2ccccc2C1=O.
What is the InChIKey of (2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is GDAFFAZVTDFCJZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H15BrO2/c1-21-17-9-8-15(19)11-14(17)10-13-7-6-12-4-2-3-5-16(12)18(13)20/h2-5,8-11H,6-7H2,1H3/b13-10+.
What are the key properties of (2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 343.22 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 6307541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).