CID 174515144

C21H21AlO4P — CID 174515144

IUPAC—
SMILESCc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C.[Al]
InChIInChI=1S/C21H21O4P.Al/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3;/h4-15H,1-3H3;
InChIKeyAELRZBZRXUPNKQ-UHFFFAOYSA-N
MW395.35 g/mol
LogP5.88
Rot. Bonds6

About CID 174515144

CID 174515144 (PubChem CID 174515144) has the molecular formula C21H21AlO4P and a molecular weight of 395.35 g/mol.

Molecular Properties

Compound NameCID 174515144
PubChem CID174515144
Molecular FormulaC21H21AlO4P
Molecular Weight395.35 g/mol
Exact Mass395.10
IUPAC Name—
SMILESCc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C.[Al]
InChIInChI=1S/C21H21O4P.Al/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3;/h4-15H,1-3H3;
InChIKeyAELRZBZRXUPNKQ-UHFFFAOYSA-N
XLogP5.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.35
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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2,2-bis(hydroxymethyl)propane-1,3-diol;tris(2-methylphenyl) phosphate
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methyl-(2-methylphenoxy)phosphinic acid
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triphenyl phosphate;tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate
CID 174811049
(2-methylphenyl) dihydrogen phosphate;triphenyl phosphate
CID 175331630
bis(2-methylphenoxy)phosphoryl ethaneperoxoate
CID 172721615
(2-methylphenyl) diphenyl phosphate;(3-methylphenyl) diphenyl phosphate;(4-methylphenyl) diphenyl phosphate
CID 24832071
octanoic acid;tris(2-methylphenyl) phosphate
CID 174964578
1,1'-biphenyl;(2-methylphenyl) dihydrogen phosphate
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bis(2-methylphenyl) nonoxy phosphate
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Frequently Asked Questions

What is the IUPAC name of CID 174515144?
The IUPAC name of CID 174515144 (CID 174515144) is not available.
What is the SMILES notation for CID 174515144?
The canonical SMILES for CID 174515144 is Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C.[Al].
What is the InChIKey of CID 174515144?
The InChIKey is AELRZBZRXUPNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O4P.Al/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3;/h4-15H,1-3H3;.
What are the key properties of CID 174515144?
CID 174515144 has a molecular weight of 395.35 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174515144 is sourced from PubChem (CID 174515144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).