methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate;methyl 2-[4-(4-methyl-2-pentanoylphenyl)-3-pentanoylphenyl]-1,3-dioxoisoindole-5-carboxylate;1-phenylpentan-1-one

C55H56N2O11 — CID 159417263

IUPACmethyl 2-methyl-1,3-dioxoisoindole-5-carboxylate;methyl 2-[4-(4-methyl-2-pentanoylphenyl)-3-pentanoylphenyl]-1,3-dioxoisoindole-5-carboxylate;1-phenylpentan-1-one
SMILESCCCCC(=O)c1cc(C)ccc1-c1ccc(N2C(=O)c3ccc(C(=O)OC)cc3C2=O)cc1C(=O)CCCC.CCCCC(=O)c1ccccc1.COC(=O)c1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C33H33NO6.C11H9NO4.C11H14O/c1-5-7-9-29(35)26-17-20(3)11-14-23(26)24-16-13-22(19-27(24)30(36)10-8-6-2)34-31(37)25-15-12-21(33(39)40-4)18-28(25)32(34)38;1-12-9(13)7-4-3-6(11(15)16-2)5-8(7)10(12)14;1-2-3-9-11(12)10-7-5-4-6-8-10/h11-19H,5-10H2,1-4H3;3-5H,1-2H3;4-8H,2-3,9H2,1H3
InChIKeyLPHUROFJVUMSKY-UHFFFAOYSA-N
MW921.06 g/mol
LogP10.75
Rot. Bonds16

About methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate;methyl 2-[4-(4-methyl-2-pentanoylphenyl)-3-pentanoylphenyl]-1,3-dioxoisoindole-5-carboxylate;1-phenylpentan-1-one

methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate;methyl 2-[4-(4-methyl-2-pentanoylphenyl)-3-pentanoylphenyl]-1,3-dioxoisoindole-5-carboxylate;1-phenylpentan-1-one (PubChem CID 159417263) has the molecular formula C55H56N2O11 and a molecular weight of 921.06 g/mol. Its IUPAC name is methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate;methyl 2-[4-(4-methyl-2-pentanoylphenyl)-3-pentanoylphenyl]-1,3-dioxoisoindole-5-carboxylate;1-phenylpentan-1-one.

Molecular Properties

Compound Namemethyl 2-methyl-1,3-dioxoisoindole-5-carboxylate;methyl 2-[4-(4-methyl-2-pentanoylphenyl)-3-pentanoylphenyl]-1,3-dioxoisoindole-5-carboxylate;1-phenylpentan-1-one
PubChem CID159417263
Molecular FormulaC55H56N2O11
Molecular Weight921.06 g/mol
Exact Mass920.39
IUPAC Namemethyl 2-methyl-1,3-dioxoisoindole-5-carboxylate;methyl 2-[4-(4-methyl-2-pentanoylphenyl)-3-pentanoylphenyl]-1,3-dioxoisoindole-5-carboxylate;1-phenylpentan-1-one
SMILESCCCCC(=O)c1cc(C)ccc1-c1ccc(N2C(=O)c3ccc(C(=O)OC)cc3C2=O)cc1C(=O)CCCC.CCCCC(=O)c1ccccc1.COC(=O)c1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C33H33NO6.C11H9NO4.C11H14O/c1-5-7-9-29(35)26-17-20(3)11-14-23(26)24-16-13-22(19-27(24)30(36)10-8-6-2)34-31(37)25-15-12-21(33(39)40-4)18-28(25)32(34)38;1-12-9(13)7-4-3-6(11(15)16-2)5-8(7)10(12)14;1-2-3-9-11(12)10-7-5-4-6-8-10/h11-19H,5-10H2,1-4H3;3-5H,1-2H3;4-8H,2-3,9H2,1H3
InChIKeyLPHUROFJVUMSKY-UHFFFAOYSA-N
XLogP10.75
TPSA178.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.06
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate;methyl 2-[4-(4-methyl-2-pentanoylphenyl)-3-pentanoylphenyl]-1,3-dioxoisoindole-5-carboxylate;1-phenylpentan-1-one with MolForge

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Related Compounds

methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
methyl 2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-methoxycarbonylphenyl]-5-methylbenzoate
CID 20782890
5-[2-[4-(2,4-dimethylphenyl)-3-methylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
CID 90180947
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 23963966
pentadecyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3406174
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23823827
2-methyl-5-[2-[3-[5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 59147895
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185598
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424
butyl 2-naphthalen-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 3099109
(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 4555108

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate;methyl 2-[4-(4-methyl-2-pentanoylphenyl)-3-pentanoylphenyl]-1,3-dioxoisoindole-5-carboxylate;1-phenylpentan-1-one?
The IUPAC name of methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate;methyl 2-[4-(4-methyl-2-pentanoylphenyl)-3-pentanoylphenyl]-1,3-dioxoisoindole-5-carboxylate;1-phenylpentan-1-one (CID 159417263) is methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate;methyl 2-[4-(4-methyl-2-pentanoylphenyl)-3-pentanoylphenyl]-1,3-dioxoisoindole-5-carboxylate;1-phenylpentan-1-one.
What is the SMILES notation for methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate;methyl 2-[4-(4-methyl-2-pentanoylphenyl)-3-pentanoylphenyl]-1,3-dioxoisoindole-5-carboxylate;1-phenylpentan-1-one?
The canonical SMILES for methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate;methyl 2-[4-(4-methyl-2-pentanoylphenyl)-3-pentanoylphenyl]-1,3-dioxoisoindole-5-carboxylate;1-phenylpentan-1-one is CCCCC(=O)c1cc(C)ccc1-c1ccc(N2C(=O)c3ccc(C(=O)OC)cc3C2=O)cc1C(=O)CCCC.CCCCC(=O)c1ccccc1.COC(=O)c1ccc2c(c1)C(=O)N(C)C2=O.
What is the InChIKey of methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate;methyl 2-[4-(4-methyl-2-pentanoylphenyl)-3-pentanoylphenyl]-1,3-dioxoisoindole-5-carboxylate;1-phenylpentan-1-one?
The InChIKey is LPHUROFJVUMSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO6.C11H9NO4.C11H14O/c1-5-7-9-29(35)26-17-20(3)11-14-23(26)24-16-13-22(19-27(24)30(36)10-8-6-2)34-31(37)25-15-12-21(33(39)40-4)18-28(25)32(34)38;1-12-9(13)7-4-3-6(11(15)16-2)5-8(7)10(12)14;1-2-3-9-11(12)10-7-5-4-6-8-10/h11-19H,5-10H2,1-4H3;3-5H,1-2H3;4-8H,2-3,9H2,1H3.
What are the key properties of methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate;methyl 2-[4-(4-methyl-2-pentanoylphenyl)-3-pentanoylphenyl]-1,3-dioxoisoindole-5-carboxylate;1-phenylpentan-1-one?
methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate;methyl 2-[4-(4-methyl-2-pentanoylphenyl)-3-pentanoylphenyl]-1,3-dioxoisoindole-5-carboxylate;1-phenylpentan-1-one has a molecular weight of 921.06 g/mol, XLogP of 10.75, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate;methyl 2-[4-(4-methyl-2-pentanoylphenyl)-3-pentanoylphenyl]-1,3-dioxoisoindole-5-carboxylate;1-phenylpentan-1-one is sourced from PubChem (CID 159417263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).