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

C20H10Cl2O8 — CID 54678095

IUPAC2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetic acid
SMILESO=C(O)C(c1c(O)c2cc(Cl)ccc2oc1=O)c1c(O)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C20H10Cl2O8/c21-7-1-3-11-9(5-7)16(23)14(19(27)29-11)13(18(25)26)15-17(24)10-6-8(22)2-4-12(10)30-20(15)28/h1-6,13,23-24H,(H,25,26)
InChIKeyXAEVHLMAPMOPOM-UHFFFAOYSA-N
MW449.20 g/mol
LogP3.83
Rot. Bonds3

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

2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetic acid (PubChem CID 54678095) has the molecular formula C20H10Cl2O8 and a molecular weight of 449.20 g/mol. Its IUPAC name is 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetic acid.

Molecular Properties

Compound Name2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetic acid
PubChem CID54678095
Molecular FormulaC20H10Cl2O8
Molecular Weight449.20 g/mol
Exact Mass447.98
IUPAC Name2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetic acid
SMILESO=C(O)C(c1c(O)c2cc(Cl)ccc2oc1=O)c1c(O)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C20H10Cl2O8/c21-7-1-3-11-9(5-7)16(23)14(19(27)29-11)13(18(25)26)15-17(24)10-6-8(22)2-4-12(10)30-20(15)28/h1-6,13,23-24H,(H,25,26)
InChIKeyXAEVHLMAPMOPOM-UHFFFAOYSA-N
XLogP3.83
TPSA138.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.20
LogP ≤ 53.83
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-chloro-4-hydroxy-2-oxochromen-3-yl)acetic acid?
The IUPAC name of 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetic acid (CID 54678095) is 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetic acid.
What is the SMILES notation for 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetic acid?
The canonical SMILES for 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetic acid is O=C(O)C(c1c(O)c2cc(Cl)ccc2oc1=O)c1c(O)c2cc(Cl)ccc2oc1=O.
What is the InChIKey of 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetic acid?
The InChIKey is XAEVHLMAPMOPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl2O8/c21-7-1-3-11-9(5-7)16(23)14(19(27)29-11)13(18(25)26)15-17(24)10-6-8(22)2-4-12(10)30-20(15)28/h1-6,13,23-24H,(H,25,26).
What are the key properties of 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetic acid?
2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetic acid has a molecular weight of 449.20 g/mol, XLogP of 3.83, 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-chloro-4-hydroxy-2-oxochromen-3-yl)acetic acid is sourced from PubChem (CID 54678095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).