CID 131878857

C20H22CaCl2O6 — CID 131878857

IUPAC—
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)O.CC(C)(Oc1ccc(Cl)cc1)C(=O)O.[Ca]
InChIInChI=1S/2C10H11ClO3.Ca/c2*1-10(2,9(12)13)14-8-5-3-7(11)4-6-8;/h2*3-6H,1-2H3,(H,12,13);
InChIKeyXNRXYEQCGSQFFF-UHFFFAOYSA-N
MW469.37 g/mol
LogP4.78
Rot. Bonds6

About CID 131878857

CID 131878857 (PubChem CID 131878857) has the molecular formula C20H22CaCl2O6 and a molecular weight of 469.37 g/mol.

Molecular Properties

Compound NameCID 131878857
PubChem CID131878857
Molecular FormulaC20H22CaCl2O6
Molecular Weight469.37 g/mol
Exact Mass468.04
IUPAC Name—
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)O.CC(C)(Oc1ccc(Cl)cc1)C(=O)O.[Ca]
InChIInChI=1S/2C10H11ClO3.Ca/c2*1-10(2,9(12)13)14-8-5-3-7(11)4-6-8;/h2*3-6H,1-2H3,(H,12,13);
InChIKeyXNRXYEQCGSQFFF-UHFFFAOYSA-N
XLogP4.78
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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4-(4-chlorophenoxy)-4-methylpent-1-en-3-one
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CID 22399353
2-[4-[2-[4-[(4-chlorophenyl)diazenyl]phenoxy]ethyl]phenoxy]-2-methylpropanoic acid
CID 155535303
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;1-methylpiperazine
CID 131847127
2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(dimethylamino)ethanol
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2-[4-(1,1-difluoroethyl)phenoxy]-2-methylpropanoic acid
CID 143921045
2-(4-chlorophenoxy)-N-methoxy-2-methylpropanamide
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2-[(6-chloro-3-pyridinyl)oxy]-2-methylpropanoic acid
CID 71739073

Frequently Asked Questions

What is the IUPAC name of CID 131878857?
The IUPAC name of CID 131878857 (CID 131878857) is not available.
What is the SMILES notation for CID 131878857?
The canonical SMILES for CID 131878857 is CC(C)(Oc1ccc(Cl)cc1)C(=O)O.CC(C)(Oc1ccc(Cl)cc1)C(=O)O.[Ca].
What is the InChIKey of CID 131878857?
The InChIKey is XNRXYEQCGSQFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H11ClO3.Ca/c2*1-10(2,9(12)13)14-8-5-3-7(11)4-6-8;/h2*3-6H,1-2H3,(H,12,13);.
What are the key properties of CID 131878857?
CID 131878857 has a molecular weight of 469.37 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131878857 is sourced from PubChem (CID 131878857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).