8-chloro-3-(3,5-dichloro-4-hydroxyphenyl)-7-hydroxy-6-methoxychromen-4-one

C16H9Cl3O5 — CID 156580914

IUPAC8-chloro-3-(3,5-dichloro-4-hydroxyphenyl)-7-hydroxy-6-methoxychromen-4-one
SMILESCOc1cc2c(=O)c(-c3cc(Cl)c(O)c(Cl)c3)coc2c(Cl)c1O
InChIInChI=1S/C16H9Cl3O5/c1-23-11-4-7-13(20)8(5-24-16(7)12(19)15(11)22)6-2-9(17)14(21)10(18)3-6/h2-5,21-22H,1H3
InChIKeyKUZXAVKAFMYDGD-UHFFFAOYSA-N
MW387.60 g/mol
LogP4.84
Rot. Bonds2

About 8-chloro-3-(3,5-dichloro-4-hydroxyphenyl)-7-hydroxy-6-methoxychromen-4-one

8-chloro-3-(3,5-dichloro-4-hydroxyphenyl)-7-hydroxy-6-methoxychromen-4-one (PubChem CID 156580914) has the molecular formula C16H9Cl3O5 and a molecular weight of 387.60 g/mol. Its IUPAC name is 8-chloro-3-(3,5-dichloro-4-hydroxyphenyl)-7-hydroxy-6-methoxychromen-4-one.

Molecular Properties

Compound Name8-chloro-3-(3,5-dichloro-4-hydroxyphenyl)-7-hydroxy-6-methoxychromen-4-one
PubChem CID156580914
Molecular FormulaC16H9Cl3O5
Molecular Weight387.60 g/mol
Exact Mass385.95
IUPAC Name8-chloro-3-(3,5-dichloro-4-hydroxyphenyl)-7-hydroxy-6-methoxychromen-4-one
SMILESCOc1cc2c(=O)c(-c3cc(Cl)c(O)c(Cl)c3)coc2c(Cl)c1O
InChIInChI=1S/C16H9Cl3O5/c1-23-11-4-7-13(20)8(5-24-16(7)12(19)15(11)22)6-2-9(17)14(21)10(18)3-6/h2-5,21-22H,1H3
InChIKeyKUZXAVKAFMYDGD-UHFFFAOYSA-N
XLogP4.84
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.60
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(3,5-dichloro-4-hydroxyphenyl)-7-hydroxy-6-methoxychromen-4-one?
The IUPAC name of 8-chloro-3-(3,5-dichloro-4-hydroxyphenyl)-7-hydroxy-6-methoxychromen-4-one (CID 156580914) is 8-chloro-3-(3,5-dichloro-4-hydroxyphenyl)-7-hydroxy-6-methoxychromen-4-one.
What is the SMILES notation for 8-chloro-3-(3,5-dichloro-4-hydroxyphenyl)-7-hydroxy-6-methoxychromen-4-one?
The canonical SMILES for 8-chloro-3-(3,5-dichloro-4-hydroxyphenyl)-7-hydroxy-6-methoxychromen-4-one is COc1cc2c(=O)c(-c3cc(Cl)c(O)c(Cl)c3)coc2c(Cl)c1O.
What is the InChIKey of 8-chloro-3-(3,5-dichloro-4-hydroxyphenyl)-7-hydroxy-6-methoxychromen-4-one?
The InChIKey is KUZXAVKAFMYDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl3O5/c1-23-11-4-7-13(20)8(5-24-16(7)12(19)15(11)22)6-2-9(17)14(21)10(18)3-6/h2-5,21-22H,1H3.
What are the key properties of 8-chloro-3-(3,5-dichloro-4-hydroxyphenyl)-7-hydroxy-6-methoxychromen-4-one?
8-chloro-3-(3,5-dichloro-4-hydroxyphenyl)-7-hydroxy-6-methoxychromen-4-one has a molecular weight of 387.60 g/mol, XLogP of 4.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(3,5-dichloro-4-hydroxyphenyl)-7-hydroxy-6-methoxychromen-4-one is sourced from PubChem (CID 156580914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).