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

C18H16O3 — CID 5468152

IUPAC(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1cc(/C=C2\CCc3ccccc3C2=O)ccc1O
InChIInChI=1S/C18H16O3/c1-21-17-11-12(6-9-16(17)19)10-14-8-7-13-4-2-3-5-15(13)18(14)20/h2-6,9-11,19H,7-8H2,1H3/b14-10+
InChIKeyGHRBLBVVQILNGN-GXDHUFHOSA-N
MW280.32 g/mol
LogP3.61
Rot. Bonds2

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

(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 5468152) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID5468152
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1cc(/C=C2\CCc3ccccc3C2=O)ccc1O
InChIInChI=1S/C18H16O3/c1-21-17-11-12(6-9-16(17)19)10-14-8-7-13-4-2-3-5-15(13)18(14)20/h2-6,9-11,19H,7-8H2,1H3/b14-10+
InChIKeyGHRBLBVVQILNGN-GXDHUFHOSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.61
H-Bond Donors ≤ 51
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-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one (CID 5468152) is (2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one is COc1cc(/C=C2\CCc3ccccc3C2=O)ccc1O.
What is the InChIKey of (2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is GHRBLBVVQILNGN-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H16O3/c1-21-17-11-12(6-9-16(17)19)10-14-8-7-13-4-2-3-5-15(13)18(14)20/h2-6,9-11,19H,7-8H2,1H3/b14-10+.
What are the key properties of (2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 280.32 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 5468152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).