2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3,4-dihydronaphthalen-1-one

C18H14O4 — CID 54086101

IUPAC2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3,4-dihydronaphthalen-1-one
SMILESO=C1C(=Cc2ccc3c(c2)OCO3)CCc2cc(O)ccc21
InChIInChI=1S/C18H14O4/c19-14-4-5-15-12(9-14)2-3-13(18(15)20)7-11-1-6-16-17(8-11)22-10-21-16/h1,4-9,19H,2-3,10H2
InChIKeyMQOMXMVZYWYQDE-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.33
Rot. Bonds1

About 2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3,4-dihydronaphthalen-1-one

2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3,4-dihydronaphthalen-1-one (PubChem CID 54086101) has the molecular formula C18H14O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3,4-dihydronaphthalen-1-one
PubChem CID54086101
Molecular FormulaC18H14O4
Molecular Weight294.31 g/mol
Exact Mass294.09
IUPAC Name2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3,4-dihydronaphthalen-1-one
SMILESO=C1C(=Cc2ccc3c(c2)OCO3)CCc2cc(O)ccc21
InChIInChI=1S/C18H14O4/c19-14-4-5-15-12(9-14)2-3-13(18(15)20)7-11-1-6-16-17(8-11)22-10-21-16/h1,4-9,19H,2-3,10H2
InChIKeyMQOMXMVZYWYQDE-UHFFFAOYSA-N
XLogP3.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.33
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

(2E)-2-[(3-chlorophenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 47091844
(2E)-6-hydroxy-2-[(4-phenylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 11595033
6-hydroxy-2-[(4-piperidin-1-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 72684500
(2Z)-2-[(6-amino-3-pyridinyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 139011356
2-[(3,4-diethoxyphenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 75946858
(2E)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 155181366
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imidazolidin-2-ylidenecyclopentan-1-one
CID 102535368
2-(1,3-benzodioxol-5-ylmethylidene)-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one
CID 54286466
2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one
CID 59971328
2-[(2,3-difluorophenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 72689051
(2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 9185680
(2E)-2-[(4-hydroxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5468147

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3,4-dihydronaphthalen-1-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3,4-dihydronaphthalen-1-one (CID 54086101) is 2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3,4-dihydronaphthalen-1-one is O=C1C(=Cc2ccc3c(c2)OCO3)CCc2cc(O)ccc21.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3,4-dihydronaphthalen-1-one?
The InChIKey is MQOMXMVZYWYQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4/c19-14-4-5-15-12(9-14)2-3-13(18(15)20)7-11-1-6-16-17(8-11)22-10-21-16/h1,4-9,19H,2-3,10H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3,4-dihydronaphthalen-1-one?
2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3,4-dihydronaphthalen-1-one has a molecular weight of 294.31 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 54086101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).