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

C23H20ClFO6 — CID 118301584

IUPAC6-chloro-4-(3-fluoro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
SMILESCOc1cc(C2COc3cc(O)c(Cl)cc3C2c2ccc(O)c(F)c2)cc(OC)c1O
InChIInChI=1S/C23H20ClFO6/c1-29-20-6-12(7-21(30-2)23(20)28)14-10-31-19-9-18(27)15(24)8-13(19)22(14)11-3-4-17(26)16(25)5-11/h3-9,14,22,26-28H,10H2,1-2H3
InChIKeyQIDYWRKRNAXGAH-UHFFFAOYSA-N
MW446.86 g/mol
LogP4.92
Rot. Bonds4

About 6-chloro-4-(3-fluoro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol

6-chloro-4-(3-fluoro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol (PubChem CID 118301584) has the molecular formula C23H20ClFO6 and a molecular weight of 446.86 g/mol. Its IUPAC name is 6-chloro-4-(3-fluoro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol.

Molecular Properties

Compound Name6-chloro-4-(3-fluoro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
PubChem CID118301584
Molecular FormulaC23H20ClFO6
Molecular Weight446.86 g/mol
Exact Mass446.09
IUPAC Name6-chloro-4-(3-fluoro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
SMILESCOc1cc(C2COc3cc(O)c(Cl)cc3C2c2ccc(O)c(F)c2)cc(OC)c1O
InChIInChI=1S/C23H20ClFO6/c1-29-20-6-12(7-21(30-2)23(20)28)14-10-31-19-9-18(27)15(24)8-13(19)22(14)11-3-4-17(26)16(25)5-11/h3-9,14,22,26-28H,10H2,1-2H3
InChIKeyQIDYWRKRNAXGAH-UHFFFAOYSA-N
XLogP4.92
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.86
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3-fluoro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol?
The IUPAC name of 6-chloro-4-(3-fluoro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol (CID 118301584) is 6-chloro-4-(3-fluoro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol.
What is the SMILES notation for 6-chloro-4-(3-fluoro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol?
The canonical SMILES for 6-chloro-4-(3-fluoro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol is COc1cc(C2COc3cc(O)c(Cl)cc3C2c2ccc(O)c(F)c2)cc(OC)c1O.
What is the InChIKey of 6-chloro-4-(3-fluoro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol?
The InChIKey is QIDYWRKRNAXGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFO6/c1-29-20-6-12(7-21(30-2)23(20)28)14-10-31-19-9-18(27)15(24)8-13(19)22(14)11-3-4-17(26)16(25)5-11/h3-9,14,22,26-28H,10H2,1-2H3.
What are the key properties of 6-chloro-4-(3-fluoro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol?
6-chloro-4-(3-fluoro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol has a molecular weight of 446.86 g/mol, XLogP of 4.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3-fluoro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol is sourced from PubChem (CID 118301584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).