bis(1-methoxypropane);5-(1-methylidene-3-oxo-2-propanoylindene-5-carbonyl)-2-propanoylindene-1,3-dione

C34H40O8 — CID 163236815

IUPACbis(1-methoxypropane);5-(1-methylidene-3-oxo-2-propanoylindene-5-carbonyl)-2-propanoylindene-1,3-dione
SMILESC=C1c2ccc(C(=O)c3ccc4c(c3)C(=O)C(C(=O)CC)C4=O)cc2C(=O)C1C(=O)CC.CCCOC.CCCOC
InChIInChI=1S/C26H20O6.2C4H10O/c1-4-19(27)21-12(3)15-8-6-13(10-17(15)25(21)31)23(29)14-7-9-16-18(11-14)26(32)22(24(16)30)20(28)5-2;2*1-3-4-5-2/h6-11,21-22H,3-5H2,1-2H3;2*3-4H2,1-2H3
InChIKeyJYZVXKGOXQLMJR-UHFFFAOYSA-N
MW576.69 g/mol
LogP5.78
Rot. Bonds10

About bis(1-methoxypropane);5-(1-methylidene-3-oxo-2-propanoylindene-5-carbonyl)-2-propanoylindene-1,3-dione

bis(1-methoxypropane);5-(1-methylidene-3-oxo-2-propanoylindene-5-carbonyl)-2-propanoylindene-1,3-dione (PubChem CID 163236815) has the molecular formula C34H40O8 and a molecular weight of 576.69 g/mol. Its IUPAC name is bis(1-methoxypropane);5-(1-methylidene-3-oxo-2-propanoylindene-5-carbonyl)-2-propanoylindene-1,3-dione.

Molecular Properties

Compound Namebis(1-methoxypropane);5-(1-methylidene-3-oxo-2-propanoylindene-5-carbonyl)-2-propanoylindene-1,3-dione
PubChem CID163236815
Molecular FormulaC34H40O8
Molecular Weight576.69 g/mol
Exact Mass576.27
IUPAC Namebis(1-methoxypropane);5-(1-methylidene-3-oxo-2-propanoylindene-5-carbonyl)-2-propanoylindene-1,3-dione
SMILESC=C1c2ccc(C(=O)c3ccc4c(c3)C(=O)C(C(=O)CC)C4=O)cc2C(=O)C1C(=O)CC.CCCOC.CCCOC
InChIInChI=1S/C26H20O6.2C4H10O/c1-4-19(27)21-12(3)15-8-6-13(10-17(15)25(21)31)23(29)14-7-9-16-18(11-14)26(32)22(24(16)30)20(28)5-2;2*1-3-4-5-2/h6-11,21-22H,3-5H2,1-2H3;2*3-4H2,1-2H3
InChIKeyJYZVXKGOXQLMJR-UHFFFAOYSA-N
XLogP5.78
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylphenyl)-5-[2-[(2-methylphenyl)carbamoyl]-1,3-dioxoindene-5-carbonyl]-1,3-dioxoindene-2-carboxamide
CID 163236880
2-(cyclopentanecarbonyl)-5-[2-(cyclopentanecarbonyl)-1,3-dioxoinden-5-yl]oxyindene-1,3-dione;2-(2-methoxyacetyl)-5-[2-(2-methoxyacetyl)-1,3-dioxoinden-5-yl]oxyindene-1,3-dione
CID 163236464
ethyl 4-(2-methoxyethoxy)-3-propoxybenzoate
CID 121423908
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
CID 3094522
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
2-octadecyl-5-[2-[[5-(2-octadecyl-1,3-dioxoisoindole-5-carbonyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 59475379
bis(3,4-diethoxyphenyl)methanone
CID 135325793
butyl 4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylate
CID 108568251
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
1-methoxypropane;phthalic acid
CID 174535712
4-(1,3-dioxo-2-propylisoindole-5-carbonyl)benzoic acid
CID 755791

Frequently Asked Questions

What is the IUPAC name of bis(1-methoxypropane);5-(1-methylidene-3-oxo-2-propanoylindene-5-carbonyl)-2-propanoylindene-1,3-dione?
The IUPAC name of bis(1-methoxypropane);5-(1-methylidene-3-oxo-2-propanoylindene-5-carbonyl)-2-propanoylindene-1,3-dione (CID 163236815) is bis(1-methoxypropane);5-(1-methylidene-3-oxo-2-propanoylindene-5-carbonyl)-2-propanoylindene-1,3-dione.
What is the SMILES notation for bis(1-methoxypropane);5-(1-methylidene-3-oxo-2-propanoylindene-5-carbonyl)-2-propanoylindene-1,3-dione?
The canonical SMILES for bis(1-methoxypropane);5-(1-methylidene-3-oxo-2-propanoylindene-5-carbonyl)-2-propanoylindene-1,3-dione is C=C1c2ccc(C(=O)c3ccc4c(c3)C(=O)C(C(=O)CC)C4=O)cc2C(=O)C1C(=O)CC.CCCOC.CCCOC.
What is the InChIKey of bis(1-methoxypropane);5-(1-methylidene-3-oxo-2-propanoylindene-5-carbonyl)-2-propanoylindene-1,3-dione?
The InChIKey is JYZVXKGOXQLMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O6.2C4H10O/c1-4-19(27)21-12(3)15-8-6-13(10-17(15)25(21)31)23(29)14-7-9-16-18(11-14)26(32)22(24(16)30)20(28)5-2;2*1-3-4-5-2/h6-11,21-22H,3-5H2,1-2H3;2*3-4H2,1-2H3.
What are the key properties of bis(1-methoxypropane);5-(1-methylidene-3-oxo-2-propanoylindene-5-carbonyl)-2-propanoylindene-1,3-dione?
bis(1-methoxypropane);5-(1-methylidene-3-oxo-2-propanoylindene-5-carbonyl)-2-propanoylindene-1,3-dione has a molecular weight of 576.69 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methoxypropane);5-(1-methylidene-3-oxo-2-propanoylindene-5-carbonyl)-2-propanoylindene-1,3-dione is sourced from PubChem (CID 163236815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).