methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-phenylpropanoate

C24H20O5 — CID 10572341

IUPACmethyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIInChI=1S/C24H20O5/c1-29-24(28)18(12-14-6-3-2-4-7-14)17-11-10-16-13-15-8-5-9-19(25)20(15)23(27)21(16)22(17)26/h2-11,18,25-26H,12-13H2,1H3
InChIKeyVVXWPSPMCYIUAT-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.73
Rot. Bonds4

About methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-phenylpropanoate

methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-phenylpropanoate (PubChem CID 10572341) has the molecular formula C24H20O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-phenylpropanoate
PubChem CID10572341
Molecular FormulaC24H20O5
Molecular Weight388.42 g/mol
Exact Mass388.13
IUPAC Namemethyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIInChI=1S/C24H20O5/c1-29-24(28)18(12-14-6-3-2-4-7-14)17-11-10-16-13-15-8-5-9-19(25)20(15)23(27)21(16)22(17)26/h2-11,18,25-26H,12-13H2,1H3
InChIKeyVVXWPSPMCYIUAT-UHFFFAOYSA-N
XLogP3.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 10208
CID 10208
CID 3503
CID 3503
CID 10168
CID 10168
CID 2950
CID 2950
CID 2202
CID 2202
CID 6688
CID 6688
CID 10207
CID 10207
CID 8512
CID 8512
CID 3663
CID 3663
CID 8546
CID 8546
CID 671
CID 671
CID 68111
CID 68111

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-phenylpropanoate?
The IUPAC name of methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-phenylpropanoate (CID 10572341) is methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2.
What is the InChIKey of methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-phenylpropanoate?
The InChIKey is VVXWPSPMCYIUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O5/c1-29-24(28)18(12-14-6-3-2-4-7-14)17-11-10-16-13-15-8-5-9-19(25)20(15)23(27)21(16)22(17)26/h2-11,18,25-26H,12-13H2,1H3.
What are the key properties of methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-phenylpropanoate?
methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-phenylpropanoate has a molecular weight of 388.42 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 10572341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).