calcium bis(5-benzamido-2-carboxyphenolate)

C28H20CaN2O8 — CID 54676902

IUPACcalcium bis(5-benzamido-2-carboxyphenolate)
SMILESO=C(Nc1ccc(C(=O)O)c([O-])c1)c1ccccc1.O=C(Nc1ccc(C(=O)O)c([O-])c1)c1ccccc1.[Ca+2]
InChIInChI=1S/2C14H11NO4.Ca/c2*16-12-8-10(6-7-11(12)14(18)19)15-13(17)9-4-2-1-3-5-9;/h2*1-8,16H,(H,15,17)(H,18,19);/q;;+2/p-2
InChIKeyXJUXBRCZUUHSKU-UHFFFAOYSA-L
MW552.55 g/mol
LogP3.04
Rot. Bonds6

About calcium bis(5-benzamido-2-carboxyphenolate)

calcium bis(5-benzamido-2-carboxyphenolate) (PubChem CID 54676902) has the molecular formula C28H20CaN2O8 and a molecular weight of 552.55 g/mol. Its IUPAC name is calcium bis(5-benzamido-2-carboxyphenolate).

Molecular Properties

Compound Namecalcium bis(5-benzamido-2-carboxyphenolate)
PubChem CID54676902
Molecular FormulaC28H20CaN2O8
Molecular Weight552.55 g/mol
Exact Mass552.08
IUPAC Namecalcium bis(5-benzamido-2-carboxyphenolate)
SMILESO=C(Nc1ccc(C(=O)O)c([O-])c1)c1ccccc1.O=C(Nc1ccc(C(=O)O)c([O-])c1)c1ccccc1.[Ca+2]
InChIInChI=1S/2C14H11NO4.Ca/c2*16-12-8-10(6-7-11(12)14(18)19)15-13(17)9-4-2-1-3-5-9;/h2*1-8,16H,(H,15,17)(H,18,19);/q;;+2/p-2
InChIKeyXJUXBRCZUUHSKU-UHFFFAOYSA-L
XLogP3.04
TPSA178.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.55
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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5-[(4-acetyloxybenzoyl)amino]-2-carboxyphenolate
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bis(5-acetamido-2-carboxyphenolate);lead(2+)
CID 88836547
5-benzamido-2-iodobenzoic acid
CID 2974228
2-chloro-4-[(4-phenylbenzoyl)amino]benzoic acid
CID 28668403
4-[(2-carboxy-6-nitrobenzoyl)amino]-2-oxidobenzoate
CID 54707581
(4-benzamidophenyl)carbamic acid
CID 18543096
N-(8-benzamidothianthren-2-yl)benzamide
CID 19906687
2-chloro-4-[(3-chlorobenzoyl)amino]benzoic acid
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methyl 2-amino-4-benzamidobenzoate
CID 23466425

Frequently Asked Questions

What is the IUPAC name of calcium bis(5-benzamido-2-carboxyphenolate)?
The IUPAC name of calcium bis(5-benzamido-2-carboxyphenolate) (CID 54676902) is calcium bis(5-benzamido-2-carboxyphenolate).
What is the SMILES notation for calcium bis(5-benzamido-2-carboxyphenolate)?
The canonical SMILES for calcium bis(5-benzamido-2-carboxyphenolate) is O=C(Nc1ccc(C(=O)O)c([O-])c1)c1ccccc1.O=C(Nc1ccc(C(=O)O)c([O-])c1)c1ccccc1.[Ca+2].
What is the InChIKey of calcium bis(5-benzamido-2-carboxyphenolate)?
The InChIKey is XJUXBRCZUUHSKU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H11NO4.Ca/c2*16-12-8-10(6-7-11(12)14(18)19)15-13(17)9-4-2-1-3-5-9;/h2*1-8,16H,(H,15,17)(H,18,19);/q;;+2/p-2.
What are the key properties of calcium bis(5-benzamido-2-carboxyphenolate)?
calcium bis(5-benzamido-2-carboxyphenolate) has a molecular weight of 552.55 g/mol, XLogP of 3.04, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(5-benzamido-2-carboxyphenolate) is sourced from PubChem (CID 54676902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).