(3Z)-3-benzylidene-8-hydroxy-7-methoxy-1H-isochromen-4-one

C17H14O4 — CID 53339390

IUPAC(3Z)-3-benzylidene-8-hydroxy-7-methoxy-1H-isochromen-4-one
SMILESCOc1ccc2c(c1O)CO/C(=C\c1ccccc1)C2=O
InChIInChI=1S/C17H14O4/c1-20-14-8-7-12-13(17(14)19)10-21-15(16(12)18)9-11-5-3-2-4-6-11/h2-9,19H,10H2,1H3/b15-9-
InChIKeyLIFRAUCITYZKDD-DHDCSXOGSA-N
MW282.30 g/mol
LogP3.15
Rot. Bonds2

About (3Z)-3-benzylidene-8-hydroxy-7-methoxy-1H-isochromen-4-one

(3Z)-3-benzylidene-8-hydroxy-7-methoxy-1H-isochromen-4-one (PubChem CID 53339390) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is (3Z)-3-benzylidene-8-hydroxy-7-methoxy-1H-isochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-benzylidene-8-hydroxy-7-methoxy-1H-isochromen-4-one
PubChem CID53339390
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name(3Z)-3-benzylidene-8-hydroxy-7-methoxy-1H-isochromen-4-one
SMILESCOc1ccc2c(c1O)CO/C(=C\c1ccccc1)C2=O
InChIInChI=1S/C17H14O4/c1-20-14-8-7-12-13(17(14)19)10-21-15(16(12)18)9-11-5-3-2-4-6-11/h2-9,19H,10H2,1H3/b15-9-
InChIKeyLIFRAUCITYZKDD-DHDCSXOGSA-N
XLogP3.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.15
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

3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one
CID 176731699
3-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one
CID 176731691
(3Z)-7,8-dimethoxy-3-[[1-[(3-nitrophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide
CID 122193631
(2E,9S)-2-benzylidene-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124877012
(2Z,9S)-2-benzylidene-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124875185
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380
4-[(Z)-(7-bromo-6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid
CID 171642094
4-benzylidene-6,7-dimethoxy-1H-isochromen-3-one
CID 766341
(2E)-2-benzylidene-6,7-dimethoxy-3,4-dihydronaphthalen-1-one
CID 5468133
2-benzylidene-9-(2-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 162879710
1-benzylidene-6,7-dimethoxy-3,4-diphenylisochromene
CID 3760293
4-hydroxy-5-methoxy-2-benzofuran-1,3-dione
CID 54295752

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-benzylidene-8-hydroxy-7-methoxy-1H-isochromen-4-one?
The IUPAC name of (3Z)-3-benzylidene-8-hydroxy-7-methoxy-1H-isochromen-4-one (CID 53339390) is (3Z)-3-benzylidene-8-hydroxy-7-methoxy-1H-isochromen-4-one.
What is the SMILES notation for (3Z)-3-benzylidene-8-hydroxy-7-methoxy-1H-isochromen-4-one?
The canonical SMILES for (3Z)-3-benzylidene-8-hydroxy-7-methoxy-1H-isochromen-4-one is COc1ccc2c(c1O)CO/C(=C\c1ccccc1)C2=O.
What is the InChIKey of (3Z)-3-benzylidene-8-hydroxy-7-methoxy-1H-isochromen-4-one?
The InChIKey is LIFRAUCITYZKDD-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H14O4/c1-20-14-8-7-12-13(17(14)19)10-21-15(16(12)18)9-11-5-3-2-4-6-11/h2-9,19H,10H2,1H3/b15-9-.
What are the key properties of (3Z)-3-benzylidene-8-hydroxy-7-methoxy-1H-isochromen-4-one?
(3Z)-3-benzylidene-8-hydroxy-7-methoxy-1H-isochromen-4-one has a molecular weight of 282.30 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-benzylidene-8-hydroxy-7-methoxy-1H-isochromen-4-one is sourced from PubChem (CID 53339390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).