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

C19H17BrO4 — CID 17391466

IUPAC(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CC/C(=C/c1cc(Br)c(O)c(OC)c1)C2=O
InChIInChI=1S/C19H17BrO4/c1-23-14-5-6-15-12(10-14)3-4-13(18(15)21)7-11-8-16(20)19(22)17(9-11)24-2/h5-10,22H,3-4H2,1-2H3/b13-7-
InChIKeyQZJQEYFTFUWHPG-QPEQYQDCSA-N
MW389.25 g/mol
LogP4.38
Rot. Bonds3

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

(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one (PubChem CID 17391466) has the molecular formula C19H17BrO4 and a molecular weight of 389.25 g/mol. Its IUPAC name is (2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
PubChem CID17391466
Molecular FormulaC19H17BrO4
Molecular Weight389.25 g/mol
Exact Mass388.03
IUPAC Name(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CC/C(=C/c1cc(Br)c(O)c(OC)c1)C2=O
InChIInChI=1S/C19H17BrO4/c1-23-14-5-6-15-12(10-14)3-4-13(18(15)21)7-11-8-16(20)19(22)17(9-11)24-2/h5-10,22H,3-4H2,1-2H3/b13-7-
InChIKeyQZJQEYFTFUWHPG-QPEQYQDCSA-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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one (CID 17391466) is (2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one is COc1ccc2c(c1)CC/C(=C/c1cc(Br)c(O)c(OC)c1)C2=O.
What is the InChIKey of (2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The InChIKey is QZJQEYFTFUWHPG-QPEQYQDCSA-N. The full InChI is InChI=1S/C19H17BrO4/c1-23-14-5-6-15-12(10-14)3-4-13(18(15)21)7-11-8-16(20)19(22)17(9-11)24-2/h5-10,22H,3-4H2,1-2H3/b13-7-.
What are the key properties of (2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
(2Z)-2-[(3-bromo-4-hydroxy-5-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-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 17391466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).