3-(4-methoxyphenyl)-1,4-bis(prop-2-enyl)-1H-isochromene

C22H22O2 — CID 86210679

IUPAC3-(4-methoxyphenyl)-1,4-bis(prop-2-enyl)-1H-isochromene
SMILESC=CCC1=C(c2ccc(OC)cc2)OC(CC=C)c2ccccc21
InChIInChI=1S/C22H22O2/c1-4-8-20-18-10-6-7-11-19(18)21(9-5-2)24-22(20)16-12-14-17(23-3)15-13-16/h4-7,10-15,21H,1-2,8-9H2,3H3
InChIKeyPSJFHILJODFKDZ-UHFFFAOYSA-N
MW318.42 g/mol
LogP5.79
Rot. Bonds6

About 3-(4-methoxyphenyl)-1,4-bis(prop-2-enyl)-1H-isochromene

3-(4-methoxyphenyl)-1,4-bis(prop-2-enyl)-1H-isochromene (PubChem CID 86210679) has the molecular formula C22H22O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1,4-bis(prop-2-enyl)-1H-isochromene.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1,4-bis(prop-2-enyl)-1H-isochromene
PubChem CID86210679
Molecular FormulaC22H22O2
Molecular Weight318.42 g/mol
Exact Mass318.16
IUPAC Name3-(4-methoxyphenyl)-1,4-bis(prop-2-enyl)-1H-isochromene
SMILESC=CCC1=C(c2ccc(OC)cc2)OC(CC=C)c2ccccc21
InChIInChI=1S/C22H22O2/c1-4-8-20-18-10-6-7-11-19(18)21(9-5-2)24-22(20)16-12-14-17(23-3)15-13-16/h4-7,10-15,21H,1-2,8-9H2,3H3
InChIKeyPSJFHILJODFKDZ-UHFFFAOYSA-N
XLogP5.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.42
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-methoxyphenyl)-1-prop-2-enyl-1H-isochromen-4-yl]-trimethylsilane
CID 101372785
1-methoxy-2-[4-[4-(2-methoxyphenyl)phenyl]phenyl]benzene
CID 86116478
1-(4-methoxyphenyl)-5-(4-methylphenyl)naphthalene
CID 142669243
4-[2-(4-methoxyphenyl)phenyl]piperidine
CID 86226215
2-methoxy-6-(4-methoxyphenyl)-5-prop-2-enyl-8,9-dihydro-7H-benzo[7]annulene
CID 68731270
methane;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene
CID 160612603
4-[2-(4-methoxyphenyl)phenyl]pyridine
CID 173342516
3-(4-methoxyphenyl)-3H-2-benzofuran-1-one
CID 10955671
bis[2-[4-(4-methoxyphenyl)phenyl]-4-methyl-6-(4-phenylphenyl)phenyl]diazene
CID 102573103
4-(4-methoxyphenyl)-2-prop-2-enylphenol
CID 54757995
2-(3-methoxyphenyl)-1,1-dimethyl-3-prop-2-enyl-1-benzosilole
CID 102393106
1-methoxy-4-phenylbenzene;methyloxidanium
CID 144616924

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1,4-bis(prop-2-enyl)-1H-isochromene?
The IUPAC name of 3-(4-methoxyphenyl)-1,4-bis(prop-2-enyl)-1H-isochromene (CID 86210679) is 3-(4-methoxyphenyl)-1,4-bis(prop-2-enyl)-1H-isochromene.
What is the SMILES notation for 3-(4-methoxyphenyl)-1,4-bis(prop-2-enyl)-1H-isochromene?
The canonical SMILES for 3-(4-methoxyphenyl)-1,4-bis(prop-2-enyl)-1H-isochromene is C=CCC1=C(c2ccc(OC)cc2)OC(CC=C)c2ccccc21.
What is the InChIKey of 3-(4-methoxyphenyl)-1,4-bis(prop-2-enyl)-1H-isochromene?
The InChIKey is PSJFHILJODFKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O2/c1-4-8-20-18-10-6-7-11-19(18)21(9-5-2)24-22(20)16-12-14-17(23-3)15-13-16/h4-7,10-15,21H,1-2,8-9H2,3H3.
What are the key properties of 3-(4-methoxyphenyl)-1,4-bis(prop-2-enyl)-1H-isochromene?
3-(4-methoxyphenyl)-1,4-bis(prop-2-enyl)-1H-isochromene has a molecular weight of 318.42 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1,4-bis(prop-2-enyl)-1H-isochromene is sourced from PubChem (CID 86210679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).