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

C27H30FNO — CID 143812420

IUPACethane;1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one;molecular hydrogen
SMILESC=Cc1ccc2c(c1)C1C(c3cc(C(=O)CC)ccc3F)=NC(C)=C1C(C)=C2.CC.[H][H]
InChIInChI=1S/C25H22FNO.C2H6.H2/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;1-2;/h5,7-13,24H,1,6H2,2-4H3;1-2H3;1H
InChIKeyHBQVSRRKMCTUPT-UHFFFAOYSA-N
MW403.54 g/mol
LogP7.61
Rot. Bonds4

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

ethane;1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one;molecular hydrogen (PubChem CID 143812420) has the molecular formula C27H30FNO and a molecular weight of 403.54 g/mol. Its IUPAC name is ethane;1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one;molecular hydrogen.

Molecular Properties

Compound Nameethane;1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one;molecular hydrogen
PubChem CID143812420
Molecular FormulaC27H30FNO
Molecular Weight403.54 g/mol
Exact Mass403.23
IUPAC Nameethane;1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one;molecular hydrogen
SMILESC=Cc1ccc2c(c1)C1C(c3cc(C(=O)CC)ccc3F)=NC(C)=C1C(C)=C2.CC.[H][H]
InChIInChI=1S/C25H22FNO.C2H6.H2/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;1-2;/h5,7-13,24H,1,6H2,2-4H3;1-2H3;1H
InChIKeyHBQVSRRKMCTUPT-UHFFFAOYSA-N
XLogP7.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.54
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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 ethane;1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one;molecular hydrogen?
The IUPAC name of ethane;1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one;molecular hydrogen (CID 143812420) is ethane;1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one;molecular hydrogen.
What is the SMILES notation for ethane;1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one;molecular hydrogen?
The canonical SMILES for ethane;1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one;molecular hydrogen is C=Cc1ccc2c(c1)C1C(c3cc(C(=O)CC)ccc3F)=NC(C)=C1C(C)=C2.CC.[H][H].
What is the InChIKey of ethane;1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one;molecular hydrogen?
The InChIKey is HBQVSRRKMCTUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO.C2H6.H2/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;1-2;/h5,7-13,24H,1,6H2,2-4H3;1-2H3;1H.
What are the key properties of ethane;1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one;molecular hydrogen?
ethane;1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one;molecular hydrogen has a molecular weight of 403.54 g/mol, XLogP of 7.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[3-(8-ethenyl-3,4-dimethyl-9bH-benzo[g]isoindol-1-yl)-4-fluorophenyl]propan-1-one;molecular hydrogen is sourced from PubChem (CID 143812420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).