1-[1-methyl-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-isoindole

C23H23N — CID 70039817

IUPAC1-[1-methyl-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-isoindole
SMILESCC1(C2NCc3ccccc32)C=CC(C=Cc2ccccc2)=CC1
InChIInChI=1S/C23H23N/c1-23(22-21-10-6-5-9-20(21)17-24-22)15-13-19(14-16-23)12-11-18-7-3-2-4-8-18/h2-15,22,24H,16-17H2,1H3
InChIKeyMXMSAUWRTZAKES-UHFFFAOYSA-N
MW313.44 g/mol
LogP5.44
Rot. Bonds3

About 1-[1-methyl-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-isoindole

1-[1-methyl-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-isoindole (PubChem CID 70039817) has the molecular formula C23H23N and a molecular weight of 313.44 g/mol. Its IUPAC name is 1-[1-methyl-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name1-[1-methyl-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-isoindole
PubChem CID70039817
Molecular FormulaC23H23N
Molecular Weight313.44 g/mol
Exact Mass313.18
IUPAC Name1-[1-methyl-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-isoindole
SMILESCC1(C2NCc3ccccc32)C=CC(C=Cc2ccccc2)=CC1
InChIInChI=1S/C23H23N/c1-23(22-21-10-6-5-9-20(21)17-24-22)15-13-19(14-16-23)12-11-18-7-3-2-4-8-18/h2-15,22,24H,16-17H2,1H3
InChIKeyMXMSAUWRTZAKES-UHFFFAOYSA-N
XLogP5.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.44
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-isoindole?
The IUPAC name of 1-[1-methyl-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-isoindole (CID 70039817) is 1-[1-methyl-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 1-[1-methyl-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-isoindole?
The canonical SMILES for 1-[1-methyl-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-isoindole is CC1(C2NCc3ccccc32)C=CC(C=Cc2ccccc2)=CC1.
What is the InChIKey of 1-[1-methyl-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-isoindole?
The InChIKey is MXMSAUWRTZAKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N/c1-23(22-21-10-6-5-9-20(21)17-24-22)15-13-19(14-16-23)12-11-18-7-3-2-4-8-18/h2-15,22,24H,16-17H2,1H3.
What are the key properties of 1-[1-methyl-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-isoindole?
1-[1-methyl-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-isoindole has a molecular weight of 313.44 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-yl]-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 70039817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).