disodium;bis(3-(4-phenylphenyl)propanoate);hydrate

C30H28Na2O5 — CID 159268248

IUPACdisodium;bis(3-(4-phenylphenyl)propanoate);hydrate
SMILESO.O=C([O-])CCc1ccc(-c2ccccc2)cc1.O=C([O-])CCc1ccc(-c2ccccc2)cc1.[Na+].[Na+]
InChIInChI=1S/2C15H14O2.2Na.H2O/c2*16-15(17)11-8-12-6-9-14(10-7-12)13-4-2-1-3-5-13;;;/h2*1-7,9-10H,8,11H2,(H,16,17);;;1H2/q;;2*+1;/p-2
InChIKeyKXJLVOYKOGXXPY-UHFFFAOYSA-L
MW514.53 g/mol
LogP-2.74
Rot. Bonds8

About disodium;bis(3-(4-phenylphenyl)propanoate);hydrate

disodium;bis(3-(4-phenylphenyl)propanoate);hydrate (PubChem CID 159268248) has the molecular formula C30H28Na2O5 and a molecular weight of 514.53 g/mol. Its IUPAC name is disodium;bis(3-(4-phenylphenyl)propanoate);hydrate.

Molecular Properties

Compound Namedisodium;bis(3-(4-phenylphenyl)propanoate);hydrate
PubChem CID159268248
Molecular FormulaC30H28Na2O5
Molecular Weight514.53 g/mol
Exact Mass514.17
IUPAC Namedisodium;bis(3-(4-phenylphenyl)propanoate);hydrate
SMILESO.O=C([O-])CCc1ccc(-c2ccccc2)cc1.O=C([O-])CCc1ccc(-c2ccccc2)cc1.[Na+].[Na+]
InChIInChI=1S/2C15H14O2.2Na.H2O/c2*16-15(17)11-8-12-6-9-14(10-7-12)13-4-2-1-3-5-13;;;/h2*1-7,9-10H,8,11H2,(H,16,17);;;1H2/q;;2*+1;/p-2
InChIKeyKXJLVOYKOGXXPY-UHFFFAOYSA-L
XLogP-2.74
TPSA111.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 5-2.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-hydroxyphenyl)phenyl]propanoate
CID 6947121
3-[4-[(4-phenylphenyl)sulfamoyl]phenyl]propanoate
CID 8009335
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
N-hydroxy-3-(4-phenylphenyl)propanamide
CID 22915508
1-(4-phenylphenyl)pentan-3-one
CID 58444061
3-(4-nitrophenyl)propanoate
CID 6923582
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
lithium 4-phenylbutanoate
CID 50923149
calcium bis(4-phenylbutanoate)
CID 11187721
disodium;(Z)-2,3-bis(2-phenylethyl)but-2-enedioate
CID 66648612
N'-methyl-3-(4-phenylphenyl)propanehydrazide
CID 116846347
N-carbamoyl-3-(4-phenylphenyl)propanamide
CID 173148177

Frequently Asked Questions

What is the IUPAC name of disodium;bis(3-(4-phenylphenyl)propanoate);hydrate?
The IUPAC name of disodium;bis(3-(4-phenylphenyl)propanoate);hydrate (CID 159268248) is disodium;bis(3-(4-phenylphenyl)propanoate);hydrate.
What is the SMILES notation for disodium;bis(3-(4-phenylphenyl)propanoate);hydrate?
The canonical SMILES for disodium;bis(3-(4-phenylphenyl)propanoate);hydrate is O.O=C([O-])CCc1ccc(-c2ccccc2)cc1.O=C([O-])CCc1ccc(-c2ccccc2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;bis(3-(4-phenylphenyl)propanoate);hydrate?
The InChIKey is KXJLVOYKOGXXPY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H14O2.2Na.H2O/c2*16-15(17)11-8-12-6-9-14(10-7-12)13-4-2-1-3-5-13;;;/h2*1-7,9-10H,8,11H2,(H,16,17);;;1H2/q;;2*+1;/p-2.
What are the key properties of disodium;bis(3-(4-phenylphenyl)propanoate);hydrate?
disodium;bis(3-(4-phenylphenyl)propanoate);hydrate has a molecular weight of 514.53 g/mol, XLogP of -2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;bis(3-(4-phenylphenyl)propanoate);hydrate is sourced from PubChem (CID 159268248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).