3,5-dimethylbenzoic acid;3,5-dimethyl-N,N-bis(prop-2-enyl)benzamide;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione

C57H62F3N3O7 — CID 158105056

IUPAC3,5-dimethylbenzoic acid;3,5-dimethyl-N,N-bis(prop-2-enyl)benzamide;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione
SMILESC=CCN(CC=C)C(=O)c1cc(C)cc(C)c1.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.Cc1c(C)c(C)c(C)c(C)c1C.Cc1cc(C)cc(C(=O)O)c1
InChIInChI=1S/C21H15F3N2O4.C15H19NO.C12H18.C9H10O2/c1-20(21(22,23)24,10-4-6-12-14(8-10)18(29)25(2)16(12)27)11-5-7-13-15(9-11)19(30)26(3)17(13)28;1-5-7-16(8-6-2)15(17)14-10-12(3)9-13(4)11-14;1-7-8(2)10(4)12(6)11(5)9(7)3;1-6-3-7(2)5-8(4-6)9(10)11/h4-9H,1-3H3;5-6,9-11H,1-2,7-8H2,3-4H3;1-6H3;3-5H,1-2H3,(H,10,11)
InChIKeyFPSPRPWZOZYEBK-UHFFFAOYSA-N
MW958.13 g/mol
LogP11.66
Rot. Bonds8

About 3,5-dimethylbenzoic acid;3,5-dimethyl-N,N-bis(prop-2-enyl)benzamide;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione

3,5-dimethylbenzoic acid;3,5-dimethyl-N,N-bis(prop-2-enyl)benzamide;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione (PubChem CID 158105056) has the molecular formula C57H62F3N3O7 and a molecular weight of 958.13 g/mol. Its IUPAC name is 3,5-dimethylbenzoic acid;3,5-dimethyl-N,N-bis(prop-2-enyl)benzamide;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name3,5-dimethylbenzoic acid;3,5-dimethyl-N,N-bis(prop-2-enyl)benzamide;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione
PubChem CID158105056
Molecular FormulaC57H62F3N3O7
Molecular Weight958.13 g/mol
Exact Mass957.45
IUPAC Name3,5-dimethylbenzoic acid;3,5-dimethyl-N,N-bis(prop-2-enyl)benzamide;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione
SMILESC=CCN(CC=C)C(=O)c1cc(C)cc(C)c1.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.Cc1c(C)c(C)c(C)c(C)c1C.Cc1cc(C)cc(C(=O)O)c1
InChIInChI=1S/C21H15F3N2O4.C15H19NO.C12H18.C9H10O2/c1-20(21(22,23)24,10-4-6-12-14(8-10)18(29)25(2)16(12)27)11-5-7-13-15(9-11)19(30)26(3)17(13)28;1-5-7-16(8-6-2)15(17)14-10-12(3)9-13(4)11-14;1-7-8(2)10(4)12(6)11(5)9(7)3;1-6-3-7(2)5-8(4-6)9(10)11/h4-9H,1-3H3;5-6,9-11H,1-2,7-8H2,3-4H3;1-6H3;3-5H,1-2H3,(H,10,11)
InChIKeyFPSPRPWZOZYEBK-UHFFFAOYSA-N
XLogP11.66
TPSA132.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.13
LogP ≤ 511.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,5-dimethylbenzoic acid;3,5-dimethyl-N,N-bis(prop-2-enyl)benzamide;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione with MolForge

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Related Compounds

4-{[5-({2-[(4-carboxyphenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl}carbonyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl]methyl}benzoic acid
CID 2263603
2-[[3-(4-Fluorophenyl)-2-(hydroxymethyl)-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]methyl]isoindole-1,3-dione
CID 9829290
3-[5-[1,1,1,3,3,3-Hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methylbenzoic acid
CID 18714644
3-[5-[1,1,1,3,3,3-Hexafluoro-2-[2-(4-methylcyclohexyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-(4-methylcyclohexyl)benzoic acid
CID 20782848
2-[2-Carboxy-4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-5-methylbenzoic acid
CID 20782876
3-[4-[(1,3-Dioxoisoindol-2-yl)methyl]-3-fluorophenyl]benzoic acid
CID 22311034
[5-[2-(2-Benzoyloxy-1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] benzoate
CID 57867056
[5-[2-[1,3-Dioxo-2-(2,3,4,5,6-pentafluorobenzoyl)oxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,3,4,5,6-pentafluorobenzoate
CID 57867072
[5-[2-[2-[3,5-Bis(trifluoromethyl)benzoyl]oxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 57867078
2-[4-[[[4-Methyl-3-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66775474
3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid
CID 67187819
3-[1,3-Dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-5-methylbenzoic acid
CID 71274205

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylbenzoic acid;3,5-dimethyl-N,N-bis(prop-2-enyl)benzamide;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione?
The IUPAC name of 3,5-dimethylbenzoic acid;3,5-dimethyl-N,N-bis(prop-2-enyl)benzamide;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione (CID 158105056) is 3,5-dimethylbenzoic acid;3,5-dimethyl-N,N-bis(prop-2-enyl)benzamide;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 3,5-dimethylbenzoic acid;3,5-dimethyl-N,N-bis(prop-2-enyl)benzamide;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 3,5-dimethylbenzoic acid;3,5-dimethyl-N,N-bis(prop-2-enyl)benzamide;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione is C=CCN(CC=C)C(=O)c1cc(C)cc(C)c1.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.Cc1c(C)c(C)c(C)c(C)c1C.Cc1cc(C)cc(C(=O)O)c1.
What is the InChIKey of 3,5-dimethylbenzoic acid;3,5-dimethyl-N,N-bis(prop-2-enyl)benzamide;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione?
The InChIKey is FPSPRPWZOZYEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O4.C15H19NO.C12H18.C9H10O2/c1-20(21(22,23)24,10-4-6-12-14(8-10)18(29)25(2)16(12)27)11-5-7-13-15(9-11)19(30)26(3)17(13)28;1-5-7-16(8-6-2)15(17)14-10-12(3)9-13(4)11-14;1-7-8(2)10(4)12(6)11(5)9(7)3;1-6-3-7(2)5-8(4-6)9(10)11/h4-9H,1-3H3;5-6,9-11H,1-2,7-8H2,3-4H3;1-6H3;3-5H,1-2H3,(H,10,11).
What are the key properties of 3,5-dimethylbenzoic acid;3,5-dimethyl-N,N-bis(prop-2-enyl)benzamide;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione?
3,5-dimethylbenzoic acid;3,5-dimethyl-N,N-bis(prop-2-enyl)benzamide;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione has a molecular weight of 958.13 g/mol, XLogP of 11.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylbenzoic acid;3,5-dimethyl-N,N-bis(prop-2-enyl)benzamide;1,2,3,4,5,6-hexamethylbenzene;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 158105056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).