2-[4-[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-2-oxoethyl]phenyl]acetic acid

C24H18O6 — CID 10525136

IUPAC2-[4-[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-2-oxoethyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CC(=O)C2c3cccc(O)c3C(=O)c3c(O)cccc32)cc1
InChIInChI=1S/C24H18O6/c25-17-5-1-3-15-21(16-4-2-6-18(26)23(16)24(30)22(15)17)19(27)11-13-7-9-14(10-8-13)12-20(28)29/h1-10,21,25-26H,11-12H2,(H,28,29)
InChIKeyHFZLUCWDRHZVDJ-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.21
Rot. Bonds5

About 2-[4-[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-2-oxoethyl]phenyl]acetic acid

2-[4-[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-2-oxoethyl]phenyl]acetic acid (PubChem CID 10525136) has the molecular formula C24H18O6 and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-[4-[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-2-oxoethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-2-oxoethyl]phenyl]acetic acid
PubChem CID10525136
Molecular FormulaC24H18O6
Molecular Weight402.40 g/mol
Exact Mass402.11
IUPAC Name2-[4-[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-2-oxoethyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CC(=O)C2c3cccc(O)c3C(=O)c3c(O)cccc32)cc1
InChIInChI=1S/C24H18O6/c25-17-5-1-3-15-21(16-4-2-6-18(26)23(16)24(30)22(15)17)19(27)11-13-7-9-14(10-8-13)12-20(28)29/h1-10,21,25-26H,11-12H2,(H,28,29)
InChIKeyHFZLUCWDRHZVDJ-UHFFFAOYSA-N
XLogP3.21
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-2-oxoethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-2-oxoethyl]phenyl]acetic acid (CID 10525136) is 2-[4-[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-2-oxoethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-2-oxoethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-2-oxoethyl]phenyl]acetic acid is O=C(O)Cc1ccc(CC(=O)C2c3cccc(O)c3C(=O)c3c(O)cccc32)cc1.
What is the InChIKey of 2-[4-[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-2-oxoethyl]phenyl]acetic acid?
The InChIKey is HFZLUCWDRHZVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O6/c25-17-5-1-3-15-21(16-4-2-6-18(26)23(16)24(30)22(15)17)19(27)11-13-7-9-14(10-8-13)12-20(28)29/h1-10,21,25-26H,11-12H2,(H,28,29).
What are the key properties of 2-[4-[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-2-oxoethyl]phenyl]acetic acid?
2-[4-[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-2-oxoethyl]phenyl]acetic acid has a molecular weight of 402.40 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-2-oxoethyl]phenyl]acetic acid is sourced from PubChem (CID 10525136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).