benzyl 4-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4-oxobutanoate

C25H20O6 — CID 15107212

IUPACbenzyl 4-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4-oxobutanoate
SMILESO=C(CCC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21)OCc1ccccc1
InChIInChI=1S/C25H20O6/c26-18-10-4-8-16-22(17-9-5-11-19(27)24(17)25(30)23(16)18)20(28)12-13-21(29)31-14-15-6-2-1-3-7-15/h1-11,22,26-27H,12-14H2
InChIKeyXHFRJRIGZVGCFW-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.87
Rot. Bonds6

About benzyl 4-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4-oxobutanoate

benzyl 4-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4-oxobutanoate (PubChem CID 15107212) has the molecular formula C25H20O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is benzyl 4-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl 4-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4-oxobutanoate
PubChem CID15107212
Molecular FormulaC25H20O6
Molecular Weight416.43 g/mol
Exact Mass416.13
IUPAC Namebenzyl 4-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4-oxobutanoate
SMILESO=C(CCC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21)OCc1ccccc1
InChIInChI=1S/C25H20O6/c26-18-10-4-8-16-22(17-9-5-11-19(27)24(17)25(30)23(16)18)20(28)12-13-21(29)31-14-15-6-2-1-3-7-15/h1-11,22,26-27H,12-14H2
InChIKeyXHFRJRIGZVGCFW-UHFFFAOYSA-N
XLogP3.87
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-2-oxoethyl]phenyl]acetic acid
CID 10525136
4-O-amino 1-O-benzyl butanedioate
CID 54013080
1,8-dihydroxy-10-[2-(4-phenylphenyl)acetyl]-10H-anthracen-9-one
CID 10574142
dibenzyl 4-oxoheptanedioate
CID 14639376
1,8-dihydroxy-10-[3-oxo-3-(4-phenylmethoxyphenyl)propyl]-10H-anthracen-9-one
CID 67790176
1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate
CID 71345343
silver 4-oxo-4-phenylmethoxybutanoate
CID 22480517
azane;benzyl 3-phenylpropanoate
CID 175136325
1,8-dihydroxy-10-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-10H-anthracen-9-one
CID 67789676
1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate
CID 71377302
benzyl 5-chloro-4-oxopentanoate
CID 150288604
1-O-benzyl 4-O-carbonochloridoyl butanedioate
CID 151626618

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4-oxobutanoate?
The IUPAC name of benzyl 4-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4-oxobutanoate (CID 15107212) is benzyl 4-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4-oxobutanoate.
What is the SMILES notation for benzyl 4-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4-oxobutanoate?
The canonical SMILES for benzyl 4-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4-oxobutanoate is O=C(CCC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21)OCc1ccccc1.
What is the InChIKey of benzyl 4-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4-oxobutanoate?
The InChIKey is XHFRJRIGZVGCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O6/c26-18-10-4-8-16-22(17-9-5-11-19(27)24(17)25(30)23(16)18)20(28)12-13-21(29)31-14-15-6-2-1-3-7-15/h1-11,22,26-27H,12-14H2.
What are the key properties of benzyl 4-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4-oxobutanoate?
benzyl 4-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4-oxobutanoate has a molecular weight of 416.43 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4-oxobutanoate is sourced from PubChem (CID 15107212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).