CID 66648455

C18H16Na2O4 — CID 66648455

IUPAC—
SMILESO=C(O)/C(Cc1ccccc1)=C(/Cc1ccccc1)C(=O)O.[Na].[Na]
InChIInChI=1S/C18H16O4.2Na/c19-17(20)15(11-13-7-3-1-4-8-13)16(18(21)22)12-14-9-5-2-6-10-14;;/h1-10H,11-12H2,(H,19,20)(H,21,22);;/b16-15-;;
InChIKeyGYEWYOYYFYGSLR-NDXGFPCWSA-N
MW342.30 g/mol
LogP2.18
Rot. Bonds6

About CID 66648455

CID 66648455 (PubChem CID 66648455) has the molecular formula C18H16Na2O4 and a molecular weight of 342.30 g/mol.

Molecular Properties

Compound NameCID 66648455
PubChem CID66648455
Molecular FormulaC18H16Na2O4
Molecular Weight342.30 g/mol
Exact Mass342.08
IUPAC Name—
SMILESO=C(O)/C(Cc1ccccc1)=C(/Cc1ccccc1)C(=O)O.[Na].[Na]
InChIInChI=1S/C18H16O4.2Na/c19-17(20)15(11-13-7-3-1-4-8-13)16(18(21)22)12-14-9-5-2-6-10-14;;/h1-10H,11-12H2,(H,19,20)(H,21,22);;/b16-15-;;
InChIKeyGYEWYOYYFYGSLR-NDXGFPCWSA-N
XLogP2.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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benzene;1-phenylpropan-2-one
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1,3-diphenyl(213C)propan-2-one
CID 100945080
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CID 174845714
2-ethyl-3-methyl-4-phenylbut-2-enoic acid
CID 151965937
copper 2-phenylacetic acid
CID 54609410
2-phenylacetic acid;silver
CID 50912513
2-phenylacetic acid;dihydrate
CID 168967514
tris(2-phenylacetic acid);rhodium
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Frequently Asked Questions

What is the IUPAC name of CID 66648455?
The IUPAC name of CID 66648455 (CID 66648455) is not available.
What is the SMILES notation for CID 66648455?
The canonical SMILES for CID 66648455 is O=C(O)/C(Cc1ccccc1)=C(/Cc1ccccc1)C(=O)O.[Na].[Na].
What is the InChIKey of CID 66648455?
The InChIKey is GYEWYOYYFYGSLR-NDXGFPCWSA-N. The full InChI is InChI=1S/C18H16O4.2Na/c19-17(20)15(11-13-7-3-1-4-8-13)16(18(21)22)12-14-9-5-2-6-10-14;;/h1-10H,11-12H2,(H,19,20)(H,21,22);;/b16-15-;;.
What are the key properties of CID 66648455?
CID 66648455 has a molecular weight of 342.30 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66648455 is sourced from PubChem (CID 66648455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).