1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one

C25H22FNO — CID 143812421

IUPAC1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one
SMILESC=Cc1ccc2c(c1)C1C(c3cc(C(=O)CC)ccc3F)=NC(C)=C1C(C)=C2
InChIInChI=1S/C25H22FNO/c1-5-16-7-8-17-11-14(3)23-15(4)27-25(24(23)19(17)12-16)20-13-18(22(28)6-2)9-10-21(20)26/h5,7-13,24H,1,6H2,2-4H3
InChIKeyBMLZUGGEZAIMMQ-UHFFFAOYSA-N
MW371.46 g/mol
LogP6.34
Rot. Bonds4

About 1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one

1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one (PubChem CID 143812421) has the molecular formula C25H22FNO and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one
PubChem CID143812421
Molecular FormulaC25H22FNO
Molecular Weight371.46 g/mol
Exact Mass371.17
IUPAC Name1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one
SMILESC=Cc1ccc2c(c1)C1C(c3cc(C(=O)CC)ccc3F)=NC(C)=C1C(C)=C2
InChIInChI=1S/C25H22FNO/c1-5-16-7-8-17-11-14(3)23-15(4)27-25(24(23)19(17)12-16)20-13-18(22(28)6-2)9-10-21(20)26/h5,7-13,24H,1,6H2,2-4H3
InChIKeyBMLZUGGEZAIMMQ-UHFFFAOYSA-N
XLogP6.34
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.46
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one with MolForge

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Related Compounds

10-(3-methylphenyl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 2860261
10-(4-fluorophenyl)-7,7-dimethyl-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 3113146
10-(4-methylphenyl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 3113147
10-(3-fluorophenyl)-7,7-dimethyl-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 2850447
10-(4-fluorophenyl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 3113148
[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-(trifluoromethyl)phenyl]-phenylmethanone
CID 71541514
2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one
CID 22290558
8-fluoro-2,2,4-trimethyl-5,5a,10a,11-tetrahydro-4aH-indeno[1,2-g]quinolin-10-one
CID 56989253
7,9-difluoro-2,2,4-trimethyl-5,5a,10a,11-tetrahydro-4aH-indeno[1,2-g]quinolin-10-one
CID 56993600
6-fluoro-2,2,4-trimethyl-10a,11-dihydro-4aH-indeno[1,2-g]quinolin-10-one
CID 57124811
6-fluoro-2,2,4-trimethyl-5,5a,10a,11-tetrahydro-4aH-indeno[1,2-g]quinolin-10-one
CID 57138398
5,8-difluoro-2,2,4-trimethyl-5,5a,10a,11-tetrahydro-4aH-indeno[1,2-g]quinolin-10-one
CID 57242231

Frequently Asked Questions

What is the IUPAC name of 1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one?
The IUPAC name of 1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one (CID 143812421) is 1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one.
What is the SMILES notation for 1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one?
The canonical SMILES for 1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one is C=Cc1ccc2c(c1)C1C(c3cc(C(=O)CC)ccc3F)=NC(C)=C1C(C)=C2.
What is the InChIKey of 1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one?
The InChIKey is BMLZUGGEZAIMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO/c1-5-16-7-8-17-11-14(3)23-15(4)27-25(24(23)19(17)12-16)20-13-18(22(28)6-2)9-10-21(20)26/h5,7-13,24H,1,6H2,2-4H3.
What are the key properties of 1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one?
1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one has a molecular weight of 371.46 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one is sourced from PubChem (CID 143812421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).