calcium bis(4-phenylmethoxybenzoate)

C28H22CaO6 — CID 90680195

IUPACcalcium bis(4-phenylmethoxybenzoate)
SMILESO=C([O-])c1ccc(OCc2ccccc2)cc1.O=C([O-])c1ccc(OCc2ccccc2)cc1.[Ca+2]
InChIInChI=1S/2C14H12O3.Ca/c2*15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11;/h2*1-9H,10H2,(H,15,16);/q;;+2/p-2
InChIKeyTXHUWUXAWWVXGE-UHFFFAOYSA-L
MW494.56 g/mol
LogP2.88
Rot. Bonds8

About calcium bis(4-phenylmethoxybenzoate)

calcium bis(4-phenylmethoxybenzoate) (PubChem CID 90680195) has the molecular formula C28H22CaO6 and a molecular weight of 494.56 g/mol. Its IUPAC name is calcium bis(4-phenylmethoxybenzoate).

Molecular Properties

Compound Namecalcium bis(4-phenylmethoxybenzoate)
PubChem CID90680195
Molecular FormulaC28H22CaO6
Molecular Weight494.56 g/mol
Exact Mass494.10
IUPAC Namecalcium bis(4-phenylmethoxybenzoate)
SMILESO=C([O-])c1ccc(OCc2ccccc2)cc1.O=C([O-])c1ccc(OCc2ccccc2)cc1.[Ca+2]
InChIInChI=1S/2C14H12O3.Ca/c2*15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11;/h2*1-9H,10H2,(H,15,16);/q;;+2/p-2
InChIKeyTXHUWUXAWWVXGE-UHFFFAOYSA-L
XLogP2.88
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl anisate
CID 8499
Fenoprofen Calcium
CID 64747
Ethyl anisate
CID 60979
4-Phenoxybenzoic acid
CID 75182
1,3-Bis(benzoyloxy)benzene
CID 66742
Ethyl 4-ethoxybenzoate
CID 90232
4-Ethoxybenzoic acid
CID 12093
1,3-Bis(4-carboxyphenoxy)propane
CID 68610
4-(Octyloxy)benzoic acid
CID 17231
Diphenyl isophthalate
CID 69779
p-Anisic anhydride
CID 69928
Dibenzylfluorescein
CID 371436

Frequently Asked Questions

What is the IUPAC name of calcium bis(4-phenylmethoxybenzoate)?
The IUPAC name of calcium bis(4-phenylmethoxybenzoate) (CID 90680195) is calcium bis(4-phenylmethoxybenzoate).
What is the SMILES notation for calcium bis(4-phenylmethoxybenzoate)?
The canonical SMILES for calcium bis(4-phenylmethoxybenzoate) is O=C([O-])c1ccc(OCc2ccccc2)cc1.O=C([O-])c1ccc(OCc2ccccc2)cc1.[Ca+2].
What is the InChIKey of calcium bis(4-phenylmethoxybenzoate)?
The InChIKey is TXHUWUXAWWVXGE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H12O3.Ca/c2*15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11;/h2*1-9H,10H2,(H,15,16);/q;;+2/p-2.
What are the key properties of calcium bis(4-phenylmethoxybenzoate)?
calcium bis(4-phenylmethoxybenzoate) has a molecular weight of 494.56 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-phenylmethoxybenzoate) is sourced from PubChem (CID 90680195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).