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

C22H16Cl2O3 — CID 46856018

IUPAC1,8-dichloro-10-[(3-hydroxy-4-methoxyphenyl)methyl]-10H-anthracen-9-one
SMILESCOc1ccc(CC2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)cc1O
InChIInChI=1S/C22H16Cl2O3/c1-27-19-9-8-12(11-18(19)25)10-15-13-4-2-6-16(23)20(13)22(26)21-14(15)5-3-7-17(21)24/h2-9,11,15,25H,10H2,1H3
InChIKeyIMIJMEKGVBXELC-UHFFFAOYSA-N
MW399.27 g/mol
LogP5.63
Rot. Bonds3

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

1,8-dichloro-10-[(3-hydroxy-4-methoxyphenyl)methyl]-10H-anthracen-9-one (PubChem CID 46856018) has the molecular formula C22H16Cl2O3 and a molecular weight of 399.27 g/mol. Its IUPAC name is 1,8-dichloro-10-[(3-hydroxy-4-methoxyphenyl)methyl]-10H-anthracen-9-one.

Molecular Properties

Compound Name1,8-dichloro-10-[(3-hydroxy-4-methoxyphenyl)methyl]-10H-anthracen-9-one
PubChem CID46856018
Molecular FormulaC22H16Cl2O3
Molecular Weight399.27 g/mol
Exact Mass398.05
IUPAC Name1,8-dichloro-10-[(3-hydroxy-4-methoxyphenyl)methyl]-10H-anthracen-9-one
SMILESCOc1ccc(CC2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)cc1O
InChIInChI=1S/C22H16Cl2O3/c1-27-19-9-8-12(11-18(19)25)10-15-13-4-2-6-16(23)20(13)22(26)21-14(15)5-3-7-17(21)24/h2-9,11,15,25H,10H2,1H3
InChIKeyIMIJMEKGVBXELC-UHFFFAOYSA-N
XLogP5.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.27
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,5-dichloro-10-[(3-hydroxy-4-methoxyphenyl)methyl]-10H-anthracen-9-one
CID 46856164
5-(cyclopropylmethyl)-2-methoxyphenol
CID 115015182
10-[4-(3,4-dimethoxyphenyl)butanoyl]-1,8-dihydroxy-10H-anthracen-9-one
CID 10765170
6-chloro-3-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one
CID 69167667
(3R,4R)-4-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
CID 11131264
(3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 11210543
5-[4-(3-hydroxy-4-methoxyphenyl)butyl]-2-methoxyphenol
CID 57066187
5-(aminomethyl)-2-methoxyphenol
CID 1132998
(3R)-5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one
CID 162921322
2-methoxy-5-[[(1S)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenol
CID 50917753
1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione
CID 22501459
1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071834

Frequently Asked Questions

What is the IUPAC name of 1,8-dichloro-10-[(3-hydroxy-4-methoxyphenyl)methyl]-10H-anthracen-9-one?
The IUPAC name of 1,8-dichloro-10-[(3-hydroxy-4-methoxyphenyl)methyl]-10H-anthracen-9-one (CID 46856018) is 1,8-dichloro-10-[(3-hydroxy-4-methoxyphenyl)methyl]-10H-anthracen-9-one.
What is the SMILES notation for 1,8-dichloro-10-[(3-hydroxy-4-methoxyphenyl)methyl]-10H-anthracen-9-one?
The canonical SMILES for 1,8-dichloro-10-[(3-hydroxy-4-methoxyphenyl)methyl]-10H-anthracen-9-one is COc1ccc(CC2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)cc1O.
What is the InChIKey of 1,8-dichloro-10-[(3-hydroxy-4-methoxyphenyl)methyl]-10H-anthracen-9-one?
The InChIKey is IMIJMEKGVBXELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2O3/c1-27-19-9-8-12(11-18(19)25)10-15-13-4-2-6-16(23)20(13)22(26)21-14(15)5-3-7-17(21)24/h2-9,11,15,25H,10H2,1H3.
What are the key properties of 1,8-dichloro-10-[(3-hydroxy-4-methoxyphenyl)methyl]-10H-anthracen-9-one?
1,8-dichloro-10-[(3-hydroxy-4-methoxyphenyl)methyl]-10H-anthracen-9-one has a molecular weight of 399.27 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dichloro-10-[(3-hydroxy-4-methoxyphenyl)methyl]-10H-anthracen-9-one is sourced from PubChem (CID 46856018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).