4-(3-chloro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol

C24H23ClO6 — CID 118301512

IUPAC4-(3-chloro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol
SMILESCOc1cc(C2COc3c(ccc(O)c3C)C2c2ccc(O)c(Cl)c2)cc(OC)c1O
InChIInChI=1S/C24H23ClO6/c1-12-18(26)7-5-15-22(13-4-6-19(27)17(25)8-13)16(11-31-24(12)15)14-9-20(29-2)23(28)21(10-14)30-3/h4-10,16,22,26-28H,11H2,1-3H3
InChIKeyQZGNDZVLXKHPBH-UHFFFAOYSA-N
MW442.90 g/mol
LogP5.09
Rot. Bonds4

About 4-(3-chloro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol

4-(3-chloro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol (PubChem CID 118301512) has the molecular formula C24H23ClO6 and a molecular weight of 442.90 g/mol. Its IUPAC name is 4-(3-chloro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol.

Molecular Properties

Compound Name4-(3-chloro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol
PubChem CID118301512
Molecular FormulaC24H23ClO6
Molecular Weight442.90 g/mol
Exact Mass442.12
IUPAC Name4-(3-chloro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol
SMILESCOc1cc(C2COc3c(ccc(O)c3C)C2c2ccc(O)c(Cl)c2)cc(OC)c1O
InChIInChI=1S/C24H23ClO6/c1-12-18(26)7-5-15-22(13-4-6-19(27)17(25)8-13)16(11-31-24(12)15)14-9-20(29-2)23(28)21(10-14)30-3/h4-10,16,22,26-28H,11H2,1-3H3
InChIKeyQZGNDZVLXKHPBH-UHFFFAOYSA-N
XLogP5.09
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.90
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol?
The IUPAC name of 4-(3-chloro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol (CID 118301512) is 4-(3-chloro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol.
What is the SMILES notation for 4-(3-chloro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol?
The canonical SMILES for 4-(3-chloro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol is COc1cc(C2COc3c(ccc(O)c3C)C2c2ccc(O)c(Cl)c2)cc(OC)c1O.
What is the InChIKey of 4-(3-chloro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol?
The InChIKey is QZGNDZVLXKHPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClO6/c1-12-18(26)7-5-15-22(13-4-6-19(27)17(25)8-13)16(11-31-24(12)15)14-9-20(29-2)23(28)21(10-14)30-3/h4-10,16,22,26-28H,11H2,1-3H3.
What are the key properties of 4-(3-chloro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol?
4-(3-chloro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol has a molecular weight of 442.90 g/mol, XLogP of 5.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol is sourced from PubChem (CID 118301512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).