CID 137239113

C29H18Na2O6 — CID 137239113

IUPAC—
SMILESO=C(O)C1=C/C(=C(\c2ccccc2)c2cc(C(=O)O)c(O)c3ccccc23)c2ccccc2C1=O.[Na].[Na]
InChIInChI=1S/C29H18O6.2Na/c30-26-19-12-6-4-10-17(19)21(14-23(26)28(32)33)25(16-8-2-1-3-9-16)22-15-24(29(34)35)27(31)20-13-7-5-11-18(20)22;;/h1-15,30H,(H,32,33)(H,34,35);;/b25-22-;;
InChIKeyDAUJJPVGSGIGFT-PJXKUKQXSA-N
MW508.44 g/mol
LogP4.65
Rot. Bonds4

About CID 137239113

CID 137239113 (PubChem CID 137239113) has the molecular formula C29H18Na2O6 and a molecular weight of 508.44 g/mol.

Molecular Properties

Compound NameCID 137239113
PubChem CID137239113
Molecular FormulaC29H18Na2O6
Molecular Weight508.44 g/mol
Exact Mass508.09
IUPAC Name—
SMILESO=C(O)C1=C/C(=C(\c2ccccc2)c2cc(C(=O)O)c(O)c3ccccc23)c2ccccc2C1=O.[Na].[Na]
InChIInChI=1S/C29H18O6.2Na/c30-26-19-12-6-4-10-17(19)21(14-23(26)28(32)33)25(16-8-2-1-3-9-16)22-15-24(29(34)35)27(31)20-13-7-5-11-18(20)22;;/h1-15,30H,(H,32,33)(H,34,35);;/b25-22-;;
InChIKeyDAUJJPVGSGIGFT-PJXKUKQXSA-N
XLogP4.65
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.44
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 137239113?
The IUPAC name of CID 137239113 (CID 137239113) is not available.
What is the SMILES notation for CID 137239113?
The canonical SMILES for CID 137239113 is O=C(O)C1=C/C(=C(\c2ccccc2)c2cc(C(=O)O)c(O)c3ccccc23)c2ccccc2C1=O.[Na].[Na].
What is the InChIKey of CID 137239113?
The InChIKey is DAUJJPVGSGIGFT-PJXKUKQXSA-N. The full InChI is InChI=1S/C29H18O6.2Na/c30-26-19-12-6-4-10-17(19)21(14-23(26)28(32)33)25(16-8-2-1-3-9-16)22-15-24(29(34)35)27(31)20-13-7-5-11-18(20)22;;/h1-15,30H,(H,32,33)(H,34,35);;/b25-22-;;.
What are the key properties of CID 137239113?
CID 137239113 has a molecular weight of 508.44 g/mol, XLogP of 4.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137239113 is sourced from PubChem (CID 137239113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).