1,8-dihydroxy-3-[(4-methoxyphenyl)methyl]-10H-anthracen-9-one

C22H18O4 — CID 10337672

IUPAC1,8-dihydroxy-3-[(4-methoxyphenyl)methyl]-10H-anthracen-9-one
SMILESCOc1ccc(Cc2cc(O)c3c(c2)Cc2cccc(O)c2C3=O)cc1
InChIInChI=1S/C22H18O4/c1-26-17-7-5-13(6-8-17)9-14-10-16-12-15-3-2-4-18(23)20(15)22(25)21(16)19(24)11-14/h2-8,10-11,23-24H,9,12H2,1H3
InChIKeyGEIDJIHUDFKLLH-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.83
Rot. Bonds3

About 1,8-dihydroxy-3-[(4-methoxyphenyl)methyl]-10H-anthracen-9-one

1,8-dihydroxy-3-[(4-methoxyphenyl)methyl]-10H-anthracen-9-one (PubChem CID 10337672) has the molecular formula C22H18O4 and a molecular weight of 346.38 g/mol. Its IUPAC name is 1,8-dihydroxy-3-[(4-methoxyphenyl)methyl]-10H-anthracen-9-one.

Molecular Properties

Compound Name1,8-dihydroxy-3-[(4-methoxyphenyl)methyl]-10H-anthracen-9-one
PubChem CID10337672
Molecular FormulaC22H18O4
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Name1,8-dihydroxy-3-[(4-methoxyphenyl)methyl]-10H-anthracen-9-one
SMILESCOc1ccc(Cc2cc(O)c3c(c2)Cc2cccc(O)c2C3=O)cc1
InChIInChI=1S/C22H18O4/c1-26-17-7-5-13(6-8-17)9-14-10-16-12-15-3-2-4-18(23)20(15)22(25)21(16)19(24)11-14/h2-8,10-11,23-24H,9,12H2,1H3
InChIKeyGEIDJIHUDFKLLH-UHFFFAOYSA-N
XLogP3.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-3-[(4-methoxyphenyl)methyl]-10H-anthracen-9-one?
The IUPAC name of 1,8-dihydroxy-3-[(4-methoxyphenyl)methyl]-10H-anthracen-9-one (CID 10337672) is 1,8-dihydroxy-3-[(4-methoxyphenyl)methyl]-10H-anthracen-9-one.
What is the SMILES notation for 1,8-dihydroxy-3-[(4-methoxyphenyl)methyl]-10H-anthracen-9-one?
The canonical SMILES for 1,8-dihydroxy-3-[(4-methoxyphenyl)methyl]-10H-anthracen-9-one is COc1ccc(Cc2cc(O)c3c(c2)Cc2cccc(O)c2C3=O)cc1.
What is the InChIKey of 1,8-dihydroxy-3-[(4-methoxyphenyl)methyl]-10H-anthracen-9-one?
The InChIKey is GEIDJIHUDFKLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O4/c1-26-17-7-5-13(6-8-17)9-14-10-16-12-15-3-2-4-18(23)20(15)22(25)21(16)19(24)11-14/h2-8,10-11,23-24H,9,12H2,1H3.
What are the key properties of 1,8-dihydroxy-3-[(4-methoxyphenyl)methyl]-10H-anthracen-9-one?
1,8-dihydroxy-3-[(4-methoxyphenyl)methyl]-10H-anthracen-9-one has a molecular weight of 346.38 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-3-[(4-methoxyphenyl)methyl]-10H-anthracen-9-one is sourced from PubChem (CID 10337672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).