(3R,4Z)-4-benzylidene-3-methylisochromen-1-one

C17H14O2 — CID 102435181

IUPAC(3R,4Z)-4-benzylidene-3-methylisochromen-1-one
SMILESC[C@H]1OC(=O)c2ccccc2/C1=C/c1ccccc1
InChIInChI=1S/C17H14O2/c1-12-16(11-13-7-3-2-4-8-13)14-9-5-6-10-15(14)17(18)19-12/h2-12H,1H3/b16-11+/t12-/m1/s1
InChIKeyKEDHWBHBLWCLKW-PILJQMSFSA-N
MW250.30 g/mol
LogP3.79
Rot. Bonds1

About (3R,4Z)-4-benzylidene-3-methylisochromen-1-one

(3R,4Z)-4-benzylidene-3-methylisochromen-1-one (PubChem CID 102435181) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (3R,4Z)-4-benzylidene-3-methylisochromen-1-one.

Molecular Properties

Compound Name(3R,4Z)-4-benzylidene-3-methylisochromen-1-one
PubChem CID102435181
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Name(3R,4Z)-4-benzylidene-3-methylisochromen-1-one
SMILESC[C@H]1OC(=O)c2ccccc2/C1=C/c1ccccc1
InChIInChI=1S/C17H14O2/c1-12-16(11-13-7-3-2-4-8-13)14-9-5-6-10-15(14)17(18)19-12/h2-12H,1H3/b16-11+/t12-/m1/s1
InChIKeyKEDHWBHBLWCLKW-PILJQMSFSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-benzylidene-3-methylisochromen-1-one
CID 101269564
cis-(2E,3S,4R)-2-benzylidene-3,4-dimethylcyclobutan-1-one
CID 134860997
(1Z,3Z,4Z,6Z)-1,3,4,6-tetrabenzylidene-3a,6a-dihydropentalene-2,5-dione
CID 6271135
(3Z,5R)-3-benzylidene-5-methyl-1,4-dioxan-2-one
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CID 141176159
(2R,4E)-4-benzylidene-2-methyl-1,3-oxazolidin-5-one
CID 92857038
3-benzylidene-1-benzofuran-2-ol
CID 67805873
(2E,3R,5Z)-2,5-dibenzylidene-3-methylcyclopentan-1-one
CID 92523827
(3Z)-3-benzylidene-1,4-dimethyl-5-methylidenepyrrolidin-2-one
CID 89433414
(3R)-1,3-dimethyl-4,1-benzoxazepine-2,5-dione
CID 643298
(3E)-3-benzylidene-1,2-dihydroindole-2-carbaldehyde
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3-methyl-5-phenyl-3H-2-benzofuran-1-one
CID 156634923

Frequently Asked Questions

What is the IUPAC name of (3R,4Z)-4-benzylidene-3-methylisochromen-1-one?
The IUPAC name of (3R,4Z)-4-benzylidene-3-methylisochromen-1-one (CID 102435181) is (3R,4Z)-4-benzylidene-3-methylisochromen-1-one.
What is the SMILES notation for (3R,4Z)-4-benzylidene-3-methylisochromen-1-one?
The canonical SMILES for (3R,4Z)-4-benzylidene-3-methylisochromen-1-one is C[C@H]1OC(=O)c2ccccc2/C1=C/c1ccccc1.
What is the InChIKey of (3R,4Z)-4-benzylidene-3-methylisochromen-1-one?
The InChIKey is KEDHWBHBLWCLKW-PILJQMSFSA-N. The full InChI is InChI=1S/C17H14O2/c1-12-16(11-13-7-3-2-4-8-13)14-9-5-6-10-15(14)17(18)19-12/h2-12H,1H3/b16-11+/t12-/m1/s1.
What are the key properties of (3R,4Z)-4-benzylidene-3-methylisochromen-1-one?
(3R,4Z)-4-benzylidene-3-methylisochromen-1-one has a molecular weight of 250.30 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4Z)-4-benzylidene-3-methylisochromen-1-one is sourced from PubChem (CID 102435181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).