4-chloro-3-phenyl-1-prop-2-enyl-1H-isochromene

C18H15ClO — CID 101372782

IUPAC4-chloro-3-phenyl-1-prop-2-enyl-1H-isochromene
SMILESC=CCC1OC(c2ccccc2)=C(Cl)c2ccccc21
InChIInChI=1S/C18H15ClO/c1-2-8-16-14-11-6-7-12-15(14)17(19)18(20-16)13-9-4-3-5-10-13/h2-7,9-12,16H,1,8H2
InChIKeyJQJKDIBEHDLECL-UHFFFAOYSA-N
MW282.77 g/mol
LogP5.40
Rot. Bonds3

About 4-chloro-3-phenyl-1-prop-2-enyl-1H-isochromene

4-chloro-3-phenyl-1-prop-2-enyl-1H-isochromene (PubChem CID 101372782) has the molecular formula C18H15ClO and a molecular weight of 282.77 g/mol. Its IUPAC name is 4-chloro-3-phenyl-1-prop-2-enyl-1H-isochromene.

Molecular Properties

Compound Name4-chloro-3-phenyl-1-prop-2-enyl-1H-isochromene
PubChem CID101372782
Molecular FormulaC18H15ClO
Molecular Weight282.77 g/mol
Exact Mass282.08
IUPAC Name4-chloro-3-phenyl-1-prop-2-enyl-1H-isochromene
SMILESC=CCC1OC(c2ccccc2)=C(Cl)c2ccccc21
InChIInChI=1S/C18H15ClO/c1-2-8-16-14-11-6-7-12-15(14)17(19)18(20-16)13-9-4-3-5-10-13/h2-7,9-12,16H,1,8H2
InChIKeyJQJKDIBEHDLECL-UHFFFAOYSA-N
XLogP5.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.77
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)-1,4-bis(prop-2-enyl)-1H-isochromene
CID 86210679
[3-(4-methoxyphenyl)-1-prop-2-enyl-1H-isochromen-4-yl]-trimethylsilane
CID 101372785
1-phenyl-2-(4-prop-2-enylcyclohexyl)benzene
CID 174875446
7-methyl-3-phenyl-1-prop-2-enyl-1H-pyrano[4,3-b]quinoline
CID 132916009
(3Z)-3-(1-phenylbut-3-enylidene)-1-prop-2-enyl-4,5,6,7-tetrahydro-1H-2-benzoxonine
CID 177476216
1-ethenyl-3-phenyl-1H-isochromene
CID 15488576
1-but-3-enoxy-2-phenylbenzene
CID 154014031
methane;1-phenyl-2-(2-phenylphenyl)benzene
CID 144789864
3-phenyl-1,2,4-tris(prop-2-enyl)-1H-isoquinoline
CID 101349101
1-methyl-2-phenylbenzene;prop-1-ene
CID 144960650
3-(2-chloro-2-phenylethyl)-3H-2-benzofuran-1-one
CID 15255317
9-(3-prop-2-enyl-3H-inden-1-yl)-9H-fluorene
CID 91048021

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-phenyl-1-prop-2-enyl-1H-isochromene?
The IUPAC name of 4-chloro-3-phenyl-1-prop-2-enyl-1H-isochromene (CID 101372782) is 4-chloro-3-phenyl-1-prop-2-enyl-1H-isochromene.
What is the SMILES notation for 4-chloro-3-phenyl-1-prop-2-enyl-1H-isochromene?
The canonical SMILES for 4-chloro-3-phenyl-1-prop-2-enyl-1H-isochromene is C=CCC1OC(c2ccccc2)=C(Cl)c2ccccc21.
What is the InChIKey of 4-chloro-3-phenyl-1-prop-2-enyl-1H-isochromene?
The InChIKey is JQJKDIBEHDLECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO/c1-2-8-16-14-11-6-7-12-15(14)17(19)18(20-16)13-9-4-3-5-10-13/h2-7,9-12,16H,1,8H2.
What are the key properties of 4-chloro-3-phenyl-1-prop-2-enyl-1H-isochromene?
4-chloro-3-phenyl-1-prop-2-enyl-1H-isochromene has a molecular weight of 282.77 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-phenyl-1-prop-2-enyl-1H-isochromene is sourced from PubChem (CID 101372782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).