2,2-bis(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)acetic acid

C20H8Cl4O8 — CID 54678097

IUPAC2,2-bis(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)acetic acid
SMILESO=C(O)C(c1c(O)c2cc(Cl)cc(Cl)c2oc1=O)c1c(O)c2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C20H8Cl4O8/c21-5-1-7-14(25)12(19(29)31-16(7)9(23)3-5)11(18(27)28)13-15(26)8-2-6(22)4-10(24)17(8)32-20(13)30/h1-4,11,25-26H,(H,27,28)
InChIKeyWMJVDWCWDLKHRF-UHFFFAOYSA-N
MW518.09 g/mol
LogP5.14
Rot. Bonds3

About 2,2-bis(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)acetic acid

2,2-bis(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)acetic acid (PubChem CID 54678097) has the molecular formula C20H8Cl4O8 and a molecular weight of 518.09 g/mol. Its IUPAC name is 2,2-bis(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)acetic acid.

Molecular Properties

Compound Name2,2-bis(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)acetic acid
PubChem CID54678097
Molecular FormulaC20H8Cl4O8
Molecular Weight518.09 g/mol
Exact Mass515.90
IUPAC Name2,2-bis(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)acetic acid
SMILESO=C(O)C(c1c(O)c2cc(Cl)cc(Cl)c2oc1=O)c1c(O)c2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C20H8Cl4O8/c21-5-1-7-14(25)12(19(29)31-16(7)9(23)3-5)11(18(27)28)13-15(26)8-2-6(22)4-10(24)17(8)32-20(13)30/h1-4,11,25-26H,(H,27,28)
InChIKeyWMJVDWCWDLKHRF-UHFFFAOYSA-N
XLogP5.14
TPSA138.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.09
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)acetic acid?
The IUPAC name of 2,2-bis(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)acetic acid (CID 54678097) is 2,2-bis(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)acetic acid.
What is the SMILES notation for 2,2-bis(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)acetic acid?
The canonical SMILES for 2,2-bis(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)acetic acid is O=C(O)C(c1c(O)c2cc(Cl)cc(Cl)c2oc1=O)c1c(O)c2cc(Cl)cc(Cl)c2oc1=O.
What is the InChIKey of 2,2-bis(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)acetic acid?
The InChIKey is WMJVDWCWDLKHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8Cl4O8/c21-5-1-7-14(25)12(19(29)31-16(7)9(23)3-5)11(18(27)28)13-15(26)8-2-6(22)4-10(24)17(8)32-20(13)30/h1-4,11,25-26H,(H,27,28).
What are the key properties of 2,2-bis(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)acetic acid?
2,2-bis(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)acetic acid has a molecular weight of 518.09 g/mol, XLogP of 5.14, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)acetic acid is sourced from PubChem (CID 54678097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).