(4Z)-4-(methoxymethylidene)-1H-isochromen-3-one

C11H10O3 — CID 176896328

IUPAC(4Z)-4-(methoxymethylidene)-1H-isochromen-3-one
SMILESCO/C=C1\C(=O)OCc2ccccc21
InChIInChI=1S/C11H10O3/c1-13-7-10-9-5-3-2-4-8(9)6-14-11(10)12/h2-5,7H,6H2,1H3/b10-7-
InChIKeyJBWPAZHWJTTZGH-YFHOEESVSA-N
MW190.20 g/mol
LogP1.73
Rot. Bonds1

About (4Z)-4-(methoxymethylidene)-1H-isochromen-3-one

(4Z)-4-(methoxymethylidene)-1H-isochromen-3-one (PubChem CID 176896328) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is (4Z)-4-(methoxymethylidene)-1H-isochromen-3-one.

Molecular Properties

Compound Name(4Z)-4-(methoxymethylidene)-1H-isochromen-3-one
PubChem CID176896328
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name(4Z)-4-(methoxymethylidene)-1H-isochromen-3-one
SMILESCO/C=C1\C(=O)OCc2ccccc21
InChIInChI=1S/C11H10O3/c1-13-7-10-9-5-3-2-4-8(9)6-14-11(10)12/h2-5,7H,6H2,1H3/b10-7-
InChIKeyJBWPAZHWJTTZGH-YFHOEESVSA-N
XLogP1.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(2-bromophenyl)methylidene]-1H-isochromen-3-one
CID 11056145
3H-2-benzofuran-1-one;ethane
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sodium;3H-2-benzofuran-1-one;chloride
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(4E)-4-[(3-hydroxyphenyl)methylidene]-1H-isochromen-3-one
CID 10890382
(4Z)-4-(furan-2-ylmethylidene)-1H-isochromen-3-one
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methyl 2-(6H-benzo[c][1]benzoxepin-11-ylidene)acetate
CID 139710128
3H-2-benzofuran-1-one;phenoxybenzene
CID 19981145
(11E)-11-ethylidene-6H-benzo[c][1]benzoxepine
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(3E,4E)-3,4-di(ethylidene)-1H-2-benzoxepin-5-one
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3H-2-benzofuran-1-one;benzoic acid;ethane
CID 161259561
benzhydrylbenzene;3H-2-benzofuran-1-one
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CID 69273188

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(methoxymethylidene)-1H-isochromen-3-one?
The IUPAC name of (4Z)-4-(methoxymethylidene)-1H-isochromen-3-one (CID 176896328) is (4Z)-4-(methoxymethylidene)-1H-isochromen-3-one.
What is the SMILES notation for (4Z)-4-(methoxymethylidene)-1H-isochromen-3-one?
The canonical SMILES for (4Z)-4-(methoxymethylidene)-1H-isochromen-3-one is CO/C=C1\C(=O)OCc2ccccc21.
What is the InChIKey of (4Z)-4-(methoxymethylidene)-1H-isochromen-3-one?
The InChIKey is JBWPAZHWJTTZGH-YFHOEESVSA-N. The full InChI is InChI=1S/C11H10O3/c1-13-7-10-9-5-3-2-4-8(9)6-14-11(10)12/h2-5,7H,6H2,1H3/b10-7-.
What are the key properties of (4Z)-4-(methoxymethylidene)-1H-isochromen-3-one?
(4Z)-4-(methoxymethylidene)-1H-isochromen-3-one has a molecular weight of 190.20 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(methoxymethylidene)-1H-isochromen-3-one is sourced from PubChem (CID 176896328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).