3-[(2,5-dimethoxyphenyl)methyl]-1,8-dihydroxy-10H-anthracen-9-one

C23H20O5 — CID 10384891

IUPAC3-[(2,5-dimethoxyphenyl)methyl]-1,8-dihydroxy-10H-anthracen-9-one
SMILESCOc1ccc(OC)c(Cc2cc(O)c3c(c2)Cc2cccc(O)c2C3=O)c1
InChIInChI=1S/C23H20O5/c1-27-17-6-7-20(28-2)15(12-17)8-13-9-16-11-14-4-3-5-18(24)21(14)23(26)22(16)19(25)10-13/h3-7,9-10,12,24-25H,8,11H2,1-2H3
InChIKeyFETXHEWTZKEYQS-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.84
Rot. Bonds4

About 3-[(2,5-dimethoxyphenyl)methyl]-1,8-dihydroxy-10H-anthracen-9-one

3-[(2,5-dimethoxyphenyl)methyl]-1,8-dihydroxy-10H-anthracen-9-one (PubChem CID 10384891) has the molecular formula C23H20O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is 3-[(2,5-dimethoxyphenyl)methyl]-1,8-dihydroxy-10H-anthracen-9-one.

Molecular Properties

Compound Name3-[(2,5-dimethoxyphenyl)methyl]-1,8-dihydroxy-10H-anthracen-9-one
PubChem CID10384891
Molecular FormulaC23H20O5
Molecular Weight376.41 g/mol
Exact Mass376.13
IUPAC Name3-[(2,5-dimethoxyphenyl)methyl]-1,8-dihydroxy-10H-anthracen-9-one
SMILESCOc1ccc(OC)c(Cc2cc(O)c3c(c2)Cc2cccc(O)c2C3=O)c1
InChIInChI=1S/C23H20O5/c1-27-17-6-7-20(28-2)15(12-17)8-13-9-16-11-14-4-3-5-18(24)21(14)23(26)22(16)19(25)10-13/h3-7,9-10,12,24-25H,8,11H2,1-2H3
InChIKeyFETXHEWTZKEYQS-UHFFFAOYSA-N
XLogP3.84
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethoxyphenyl)methyl]-1,8-dihydroxy-10H-anthracen-9-one?
The IUPAC name of 3-[(2,5-dimethoxyphenyl)methyl]-1,8-dihydroxy-10H-anthracen-9-one (CID 10384891) is 3-[(2,5-dimethoxyphenyl)methyl]-1,8-dihydroxy-10H-anthracen-9-one.
What is the SMILES notation for 3-[(2,5-dimethoxyphenyl)methyl]-1,8-dihydroxy-10H-anthracen-9-one?
The canonical SMILES for 3-[(2,5-dimethoxyphenyl)methyl]-1,8-dihydroxy-10H-anthracen-9-one is COc1ccc(OC)c(Cc2cc(O)c3c(c2)Cc2cccc(O)c2C3=O)c1.
What is the InChIKey of 3-[(2,5-dimethoxyphenyl)methyl]-1,8-dihydroxy-10H-anthracen-9-one?
The InChIKey is FETXHEWTZKEYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O5/c1-27-17-6-7-20(28-2)15(12-17)8-13-9-16-11-14-4-3-5-18(24)21(14)23(26)22(16)19(25)10-13/h3-7,9-10,12,24-25H,8,11H2,1-2H3.
What are the key properties of 3-[(2,5-dimethoxyphenyl)methyl]-1,8-dihydroxy-10H-anthracen-9-one?
3-[(2,5-dimethoxyphenyl)methyl]-1,8-dihydroxy-10H-anthracen-9-one has a molecular weight of 376.41 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethoxyphenyl)methyl]-1,8-dihydroxy-10H-anthracen-9-one is sourced from PubChem (CID 10384891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).