methyl 4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoate

C23H18O5 — CID 10044926

IUPACmethyl 4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2ccc3c(c2O)C(=O)c2c(O)cccc2C3)cc1
InChIInChI=1S/C23H18O5/c1-28-23(27)14-7-5-13(6-8-14)11-17-10-9-16-12-15-3-2-4-18(24)19(15)22(26)20(16)21(17)25/h2-10,24-25H,11-12H2,1H3
InChIKeyJOUYFNVTNGRAQQ-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.61
Rot. Bonds3

About methyl 4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoate

methyl 4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoate (PubChem CID 10044926) has the molecular formula C23H18O5 and a molecular weight of 374.39 g/mol. Its IUPAC name is methyl 4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoate
PubChem CID10044926
Molecular FormulaC23H18O5
Molecular Weight374.39 g/mol
Exact Mass374.12
IUPAC Namemethyl 4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2ccc3c(c2O)C(=O)c2c(O)cccc2C3)cc1
InChIInChI=1S/C23H18O5/c1-28-23(27)14-7-5-13(6-8-14)11-17-10-9-16-12-15-3-2-4-18(24)19(15)22(26)20(16)21(17)25/h2-10,24-25H,11-12H2,1H3
InChIKeyJOUYFNVTNGRAQQ-UHFFFAOYSA-N
XLogP3.61
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoic acid
CID 10428583
methyl 4-[(2,4-difluorophenyl)methyl]benzoate
CID 101156425
4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174445004
dimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate
CID 18476032
methyl 4-[(4-aminophenyl)methyl]benzoate
CID 68972848
methyl 4-[(4-iodofuran-3-yl)methyl]benzoate
CID 10042977
methyl 5,7,12-trihydroxy-6,11-dioxotetracene-2-carboxylate
CID 155290613
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
2-(4-methoxycarbonylphenyl)ethanesulfonic acid
CID 46835733
methyl 4-[1-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)prop-2-ynyl]benzoate
CID 175155891
4-(3-acetyl-5-hydroxy-4-oxo-1H-naphthalen-2-yl)-3-oxobutanoic acid
CID 25245555
methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate
CID 54485631

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoate (CID 10044926) is methyl 4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoate is COC(=O)c1ccc(Cc2ccc3c(c2O)C(=O)c2c(O)cccc2C3)cc1.
What is the InChIKey of methyl 4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoate?
The InChIKey is JOUYFNVTNGRAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O5/c1-28-23(27)14-7-5-13(6-8-14)11-17-10-9-16-12-15-3-2-4-18(24)19(15)22(26)20(16)21(17)25/h2-10,24-25H,11-12H2,1H3.
What are the key properties of methyl 4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoate?
methyl 4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoate has a molecular weight of 374.39 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoate is sourced from PubChem (CID 10044926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).