(2Z)-2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one

C19H17BrO4 — CID 9447285

IUPAC(2Z)-2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CC/C(=C/c1cc(O)c(OC)cc1Br)C2=O
InChIInChI=1S/C19H17BrO4/c1-23-14-5-6-15-11(8-14)3-4-12(19(15)22)7-13-9-17(21)18(24-2)10-16(13)20/h5-10,21H,3-4H2,1-2H3/b12-7-
InChIKeyDJXSLICQWHRYJB-GHXNOFRVSA-N
MW389.25 g/mol
LogP4.38
Rot. Bonds3

About (2Z)-2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one

(2Z)-2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one (PubChem CID 9447285) has the molecular formula C19H17BrO4 and a molecular weight of 389.25 g/mol. Its IUPAC name is (2Z)-2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2Z)-2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
PubChem CID9447285
Molecular FormulaC19H17BrO4
Molecular Weight389.25 g/mol
Exact Mass388.03
IUPAC Name(2Z)-2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CC/C(=C/c1cc(O)c(OC)cc1Br)C2=O
InChIInChI=1S/C19H17BrO4/c1-23-14-5-6-15-11(8-14)3-4-12(19(15)22)7-13-9-17(21)18(24-2)10-16(13)20/h5-10,21H,3-4H2,1-2H3/b12-7-
InChIKeyDJXSLICQWHRYJB-GHXNOFRVSA-N
XLogP4.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 165342146
(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 17391466
(2Z)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 6219066
(2E)-2-[(2-ethylphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 46945072
(2E)-2-[(2-bromo-3-pyridinyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 139088080
2-[(5-bromothiophen-2-yl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 5147496
(2E)-6-methoxy-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 134848209
(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 9447281
3-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1H-pyridin-2-one
CID 139088081
(2E)-2-[(2-chloro-4-methylphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 58465465
(2Z)-2-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
CID 60593765
CID 11210966
CID 11210966

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2Z)-2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one (CID 9447285) is (2Z)-2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2Z)-2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2Z)-2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one is COc1ccc2c(c1)CC/C(=C/c1cc(O)c(OC)cc1Br)C2=O.
What is the InChIKey of (2Z)-2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The InChIKey is DJXSLICQWHRYJB-GHXNOFRVSA-N. The full InChI is InChI=1S/C19H17BrO4/c1-23-14-5-6-15-11(8-14)3-4-12(19(15)22)7-13-9-17(21)18(24-2)10-16(13)20/h5-10,21H,3-4H2,1-2H3/b12-7-.
What are the key properties of (2Z)-2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
(2Z)-2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one has a molecular weight of 389.25 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 9447285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).