butanedioic acid;bis(7,8-dihydroxychromen-2-one)

C22H18O12 — CID 174471020

IUPACbutanedioic acid;bis(7,8-dihydroxychromen-2-one)
SMILESO=C(O)CCC(=O)O.O=c1ccc2ccc(O)c(O)c2o1.O=c1ccc2ccc(O)c(O)c2o1
InChIInChI=1S/2C9H6O4.C4H6O4/c2*10-6-3-1-5-2-4-7(11)13-9(5)8(6)12;5-3(6)1-2-4(7)8/h2*1-4,10,12H;1-2H2,(H,5,6)(H,7,8)
InChIKeyZYNNHNWQWLXKLI-UHFFFAOYSA-N
MW474.37 g/mol
LogP2.34
Rot. Bonds3

About butanedioic acid;bis(7,8-dihydroxychromen-2-one)

butanedioic acid;bis(7,8-dihydroxychromen-2-one) (PubChem CID 174471020) has the molecular formula C22H18O12 and a molecular weight of 474.37 g/mol. Its IUPAC name is butanedioic acid;bis(7,8-dihydroxychromen-2-one).

Molecular Properties

Compound Namebutanedioic acid;bis(7,8-dihydroxychromen-2-one)
PubChem CID174471020
Molecular FormulaC22H18O12
Molecular Weight474.37 g/mol
Exact Mass474.08
IUPAC Namebutanedioic acid;bis(7,8-dihydroxychromen-2-one)
SMILESO=C(O)CCC(=O)O.O=c1ccc2ccc(O)c(O)c2o1.O=c1ccc2ccc(O)c(O)c2o1
InChIInChI=1S/2C9H6O4.C4H6O4/c2*10-6-3-1-5-2-4-7(11)13-9(5)8(6)12;5-3(6)1-2-4(7)8/h2*1-4,10,12H;1-2H2,(H,5,6)(H,7,8)
InChIKeyZYNNHNWQWLXKLI-UHFFFAOYSA-N
XLogP2.34
TPSA215.94 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.37
LogP ≤ 52.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;bis(7,8-dihydroxychromen-2-one)?
The IUPAC name of butanedioic acid;bis(7,8-dihydroxychromen-2-one) (CID 174471020) is butanedioic acid;bis(7,8-dihydroxychromen-2-one).
What is the SMILES notation for butanedioic acid;bis(7,8-dihydroxychromen-2-one)?
The canonical SMILES for butanedioic acid;bis(7,8-dihydroxychromen-2-one) is O=C(O)CCC(=O)O.O=c1ccc2ccc(O)c(O)c2o1.O=c1ccc2ccc(O)c(O)c2o1.
What is the InChIKey of butanedioic acid;bis(7,8-dihydroxychromen-2-one)?
The InChIKey is ZYNNHNWQWLXKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H6O4.C4H6O4/c2*10-6-3-1-5-2-4-7(11)13-9(5)8(6)12;5-3(6)1-2-4(7)8/h2*1-4,10,12H;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;bis(7,8-dihydroxychromen-2-one)?
butanedioic acid;bis(7,8-dihydroxychromen-2-one) has a molecular weight of 474.37 g/mol, XLogP of 2.34, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;bis(7,8-dihydroxychromen-2-one) is sourced from PubChem (CID 174471020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).