(2E)-2-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one

C20H19BrO4 — CID 162662510

IUPAC(2E)-2-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)C(=O)/C(=C/c1cc(OC)c(Br)c(OC)c1)CC2
InChIInChI=1S/C20H19BrO4/c1-23-15-7-6-13-4-5-14(20(22)16(13)11-15)8-12-9-17(24-2)19(21)18(10-12)25-3/h6-11H,4-5H2,1-3H3/b14-8+
InChIKeyUVZUTCTYXUUDOU-RIYZIHGNSA-N
MW403.27 g/mol
LogP4.69
Rot. Bonds4

About (2E)-2-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one

(2E)-2-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one (PubChem CID 162662510) has the molecular formula C20H19BrO4 and a molecular weight of 403.27 g/mol. Its IUPAC name is (2E)-2-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one
PubChem CID162662510
Molecular FormulaC20H19BrO4
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC Name(2E)-2-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)C(=O)/C(=C/c1cc(OC)c(Br)c(OC)c1)CC2
InChIInChI=1S/C20H19BrO4/c1-23-15-7-6-13-4-5-14(20(22)16(13)11-15)8-12-9-17(24-2)19(21)18(10-12)25-3/h6-11H,4-5H2,1-3H3/b14-8+
InChIKeyUVZUTCTYXUUDOU-RIYZIHGNSA-N
XLogP4.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one (CID 162662510) is (2E)-2-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one is COc1ccc2c(c1)C(=O)/C(=C/c1cc(OC)c(Br)c(OC)c1)CC2.
What is the InChIKey of (2E)-2-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one?
The InChIKey is UVZUTCTYXUUDOU-RIYZIHGNSA-N. The full InChI is InChI=1S/C20H19BrO4/c1-23-15-7-6-13-4-5-14(20(22)16(13)11-15)8-12-9-17(24-2)19(21)18(10-12)25-3/h6-11H,4-5H2,1-3H3/b14-8+.
What are the key properties of (2E)-2-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one?
(2E)-2-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one has a molecular weight of 403.27 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-bromo-3,5-dimethoxyphenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 162662510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).