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

C22H16O5 — CID 10428583

IUPAC4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2ccc3c(c2O)C(=O)c2c(O)cccc2C3)cc1
InChIInChI=1S/C22H16O5/c23-17-3-1-2-14-11-15-8-9-16(20(24)19(15)21(25)18(14)17)10-12-4-6-13(7-5-12)22(26)27/h1-9,23-24H,10-11H2,(H,26,27)
InChIKeyRTDKVRGMJUYJST-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.52
Rot. Bonds3

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

4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoic acid (PubChem CID 10428583) has the molecular formula C22H16O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is 4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoic acid
PubChem CID10428583
Molecular FormulaC22H16O5
Molecular Weight360.37 g/mol
Exact Mass360.10
IUPAC Name4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2ccc3c(c2O)C(=O)c2c(O)cccc2C3)cc1
InChIInChI=1S/C22H16O5/c23-17-3-1-2-14-11-15-8-9-16(20(24)19(15)21(25)18(14)17)10-12-4-6-13(7-5-12)22(26)27/h1-9,23-24H,10-11H2,(H,26,27)
InChIKeyRTDKVRGMJUYJST-UHFFFAOYSA-N
XLogP3.52
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoate
CID 10044926
4-dodecyl-1,8-dihydroxy-10H-anthracen-9-one
CID 20542347
4-[(2-aminophenyl)methyl]benzoic acid
CID 22360767
4-[(2-bromophenyl)methyl]benzoic acid
CID 116927223
4-[2-(5-hydroxy-3-oxo-4H-naphthalen-2-yl)-2-oxoethyl]benzoic acid
CID 158983024
2-[(4-carboxyphenyl)methyl]terephthalic acid
CID 14323682
4-[(2,4-dimethylphenyl)methyl]benzoic acid
CID 116927178
1,4,5,8-tetrabenzylanthracene-9,10-dione
CID 175027629
1-[(4-methylphenyl)methyl]-10H-anthracen-9-one
CID 158681595
4-(3-acetyl-5-hydroxy-4-oxo-1H-naphthalen-2-yl)-3-oxobutanoic acid
CID 25245555
4-(1H-indol-7-ylmethyl)benzoic acid
CID 175513597
4-[2-[4,5-dihydroxy-2-[2-(3,4,5-trihydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715552

Frequently Asked Questions

What is the IUPAC name of 4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoic acid?
The IUPAC name of 4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoic acid (CID 10428583) is 4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoic acid is O=C(O)c1ccc(Cc2ccc3c(c2O)C(=O)c2c(O)cccc2C3)cc1.
What is the InChIKey of 4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoic acid?
The InChIKey is RTDKVRGMJUYJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O5/c23-17-3-1-2-14-11-15-8-9-16(20(24)19(15)21(25)18(14)17)10-12-4-6-13(7-5-12)22(26)27/h1-9,23-24H,10-11H2,(H,26,27).
What are the key properties of 4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoic acid?
4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoic acid has a molecular weight of 360.37 g/mol, XLogP of 3.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)methyl]benzoic acid is sourced from PubChem (CID 10428583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).