(4E)-4-[(3-hydroxyphenyl)methylidene]-1H-isochromen-3-one

C16H12O3 — CID 10890382

IUPAC(4E)-4-[(3-hydroxyphenyl)methylidene]-1H-isochromen-3-one
SMILESO=C1OCc2ccccc2/C1=C\c1cccc(O)c1
InChIInChI=1S/C16H12O3/c17-13-6-3-4-11(8-13)9-15-14-7-2-1-5-12(14)10-19-16(15)18/h1-9,17H,10H2/b15-9+
InChIKeyPBMLPEONUMMUOQ-OQLLNIDSSA-N
MW252.27 g/mol
LogP2.99
Rot. Bonds1

About (4E)-4-[(3-hydroxyphenyl)methylidene]-1H-isochromen-3-one

(4E)-4-[(3-hydroxyphenyl)methylidene]-1H-isochromen-3-one (PubChem CID 10890382) has the molecular formula C16H12O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is (4E)-4-[(3-hydroxyphenyl)methylidene]-1H-isochromen-3-one.

Molecular Properties

Compound Name(4E)-4-[(3-hydroxyphenyl)methylidene]-1H-isochromen-3-one
PubChem CID10890382
Molecular FormulaC16H12O3
Molecular Weight252.27 g/mol
Exact Mass252.08
IUPAC Name(4E)-4-[(3-hydroxyphenyl)methylidene]-1H-isochromen-3-one
SMILESO=C1OCc2ccccc2/C1=C\c1cccc(O)c1
InChIInChI=1S/C16H12O3/c17-13-6-3-4-11(8-13)9-15-14-7-2-1-5-12(14)10-19-16(15)18/h1-9,17H,10H2/b15-9+
InChIKeyPBMLPEONUMMUOQ-OQLLNIDSSA-N
XLogP2.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzene;benzene-1,3-diol;3H-2-benzofuran-1-one
CID 70600713
2-[(3-hydroxyphenyl)methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-7-carbaldehyde
CID 72556924
(4E)-4-[(2-bromophenyl)methylidene]-1H-isochromen-3-one
CID 11056145
3-[(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol
CID 68935514
3-[(5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol
CID 68937227
(4Z)-4-(methoxymethylidene)-1H-isochromen-3-one
CID 176896328
(4Z)-4-(furan-2-ylmethylidene)-1H-isochromen-3-one
CID 11053341
3-[(7-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]phenol
CID 68942661
4-benzylidene-6,7-dimethoxy-1H-isochromen-3-one
CID 766341
5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;3-ethenylphenol
CID 161386076
(3E)-3-[(3-chlorophenyl)methylidene]-1H-2-benzofuran
CID 134982021
(4E)-4-[(3-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 14690428

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-hydroxyphenyl)methylidene]-1H-isochromen-3-one?
The IUPAC name of (4E)-4-[(3-hydroxyphenyl)methylidene]-1H-isochromen-3-one (CID 10890382) is (4E)-4-[(3-hydroxyphenyl)methylidene]-1H-isochromen-3-one.
What is the SMILES notation for (4E)-4-[(3-hydroxyphenyl)methylidene]-1H-isochromen-3-one?
The canonical SMILES for (4E)-4-[(3-hydroxyphenyl)methylidene]-1H-isochromen-3-one is O=C1OCc2ccccc2/C1=C\c1cccc(O)c1.
What is the InChIKey of (4E)-4-[(3-hydroxyphenyl)methylidene]-1H-isochromen-3-one?
The InChIKey is PBMLPEONUMMUOQ-OQLLNIDSSA-N. The full InChI is InChI=1S/C16H12O3/c17-13-6-3-4-11(8-13)9-15-14-7-2-1-5-12(14)10-19-16(15)18/h1-9,17H,10H2/b15-9+.
What are the key properties of (4E)-4-[(3-hydroxyphenyl)methylidene]-1H-isochromen-3-one?
(4E)-4-[(3-hydroxyphenyl)methylidene]-1H-isochromen-3-one has a molecular weight of 252.27 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-hydroxyphenyl)methylidene]-1H-isochromen-3-one is sourced from PubChem (CID 10890382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).