calcium;tris(2-(3-phenoxyphenyl)propanoate);dihydrate

C45H43CaO11- — CID 51371414

IUPACcalcium;tris(2-(3-phenoxyphenyl)propanoate);dihydrate
SMILESCC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.O.O.[Ca+2]
InChIInChI=1S/3C15H14O3.Ca.2H2O/c3*1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;;;/h3*2-11H,1H3,(H,16,17);;2*1H2/q;;;+2;;/p-3
InChIKeyCWDPYEHRIBPGIC-UHFFFAOYSA-K
MW799.91 g/mol
LogP4.97
Rot. Bonds12

About calcium;tris(2-(3-phenoxyphenyl)propanoate);dihydrate

calcium;tris(2-(3-phenoxyphenyl)propanoate);dihydrate (PubChem CID 51371414) has the molecular formula C45H43CaO11- and a molecular weight of 799.91 g/mol. Its IUPAC name is calcium;tris(2-(3-phenoxyphenyl)propanoate);dihydrate.

Molecular Properties

Compound Namecalcium;tris(2-(3-phenoxyphenyl)propanoate);dihydrate
PubChem CID51371414
Molecular FormulaC45H43CaO11-
Molecular Weight799.91 g/mol
Exact Mass799.24
IUPAC Namecalcium;tris(2-(3-phenoxyphenyl)propanoate);dihydrate
SMILESCC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.O.O.[Ca+2]
InChIInChI=1S/3C15H14O3.Ca.2H2O/c3*1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;;;/h3*2-11H,1H3,(H,16,17);;2*1H2/q;;;+2;;/p-3
InChIKeyCWDPYEHRIBPGIC-UHFFFAOYSA-K
XLogP4.97
TPSA211.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500799.91
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N,N-dimethyl-2-(3-phenoxyphenyl)propanamide
CID 21328452
3,3,3-trideuterio-2-(3-phenoxyphenyl)(313C)propanoic acid
CID 76974283
dimethylamino 2-(3-phenoxyphenyl)propanoate
CID 174905214
1-(3-phenoxyphenyl)ethanol
CID 12882419
3,3,3-trifluoro-2-(3-phenoxyphenyl)propanoate
CID 21311724
1,3-dihydroxypropan-2-yl 2-(3-phenoxyphenyl)propanoate
CID 129318698
azanium 2-phenylpropanoate
CID 146635852
cesium 2-phenylpropanoate
CID 23721405
N-ethoxy-2-(3-phenoxyphenyl)propanamide
CID 46190731
2-(3-phenoxyphenyl)butanoic acid
CID 69314878
sodium (2S)-2-(3-benzoylphenyl)propanoate
CID 67762789
(2S)-2-(3-methylphenyl)propanoate
CID 86312552

Frequently Asked Questions

What is the IUPAC name of calcium;tris(2-(3-phenoxyphenyl)propanoate);dihydrate?
The IUPAC name of calcium;tris(2-(3-phenoxyphenyl)propanoate);dihydrate (CID 51371414) is calcium;tris(2-(3-phenoxyphenyl)propanoate);dihydrate.
What is the SMILES notation for calcium;tris(2-(3-phenoxyphenyl)propanoate);dihydrate?
The canonical SMILES for calcium;tris(2-(3-phenoxyphenyl)propanoate);dihydrate is CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.O.O.[Ca+2].
What is the InChIKey of calcium;tris(2-(3-phenoxyphenyl)propanoate);dihydrate?
The InChIKey is CWDPYEHRIBPGIC-UHFFFAOYSA-K. The full InChI is InChI=1S/3C15H14O3.Ca.2H2O/c3*1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;;;/h3*2-11H,1H3,(H,16,17);;2*1H2/q;;;+2;;/p-3.
What are the key properties of calcium;tris(2-(3-phenoxyphenyl)propanoate);dihydrate?
calcium;tris(2-(3-phenoxyphenyl)propanoate);dihydrate has a molecular weight of 799.91 g/mol, XLogP of 4.97, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;tris(2-(3-phenoxyphenyl)propanoate);dihydrate is sourced from PubChem (CID 51371414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).