CID 88829366

C28H20AlCl2O7 — CID 88829366

IUPAC—
SMILESO=C(Cc1ccc(Cl)c(Oc2ccccc2)c1)OOOC(=O)Cc1ccc(Cl)c(Oc2ccccc2)c1.[Al]
InChIInChI=1S/C28H20Cl2O7.Al/c29-23-13-11-19(15-25(23)33-21-7-3-1-4-8-21)17-27(31)35-37-36-28(32)18-20-12-14-24(30)26(16-20)34-22-9-5-2-6-10-22;/h1-16H,17-18H2;
InChIKeyNBJPZWBRKJEKMY-UHFFFAOYSA-N
MW566.35 g/mol
LogP6.92
Rot. Bonds10

About CID 88829366

CID 88829366 (PubChem CID 88829366) has the molecular formula C28H20AlCl2O7 and a molecular weight of 566.35 g/mol.

Molecular Properties

Compound NameCID 88829366
PubChem CID88829366
Molecular FormulaC28H20AlCl2O7
Molecular Weight566.35 g/mol
Exact Mass565.04
IUPAC Name—
SMILESO=C(Cc1ccc(Cl)c(Oc2ccccc2)c1)OOOC(=O)Cc1ccc(Cl)c(Oc2ccccc2)c1.[Al]
InChIInChI=1S/C28H20Cl2O7.Al/c29-23-13-11-19(15-25(23)33-21-7-3-1-4-8-21)17-27(31)35-37-36-28(32)18-20-12-14-24(30)26(16-20)34-22-9-5-2-6-10-22;/h1-16H,17-18H2;
InChIKeyNBJPZWBRKJEKMY-UHFFFAOYSA-N
XLogP6.92
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.35
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze CID 88829366 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-4-(chloromethyl)-2-phenoxybenzene
CID 150965989
[2-(2-chloro-3-phenoxyphenyl)acetyl]oxy 2-(2-chloro-3-phenoxyphenyl)ethaneperoxoate
CID 88828193
3,5-dichloro-4-[(4-chloro-3-phenoxyphenyl)methoxy]phenol
CID 54082853
(2-phenylacetyl)oxy 2-phenylethaneperoxoate
CID 87450697
alumane;[2-(5-ethyl-2-fluoro-3-phenoxyphenyl)acetyl]oxy 2-(5-ethyl-2-fluoro-3-phenoxyphenyl)ethaneperoxoate
CID 173457066
2-[3-phenoxy-4-(trifluoromethyl)phenyl]acetic acid
CID 163778981
2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]-N-(2-chlorophenyl)acetamide
CID 21079684
3-(4-chloro-3-phenoxyphenyl)prop-2-enamide
CID 175380872
methyl 2-[4-[[2-[4-chloro-3-(3,5-dicyanophenoxy)phenyl]acetyl]amino]phenyl]acetate
CID 67480960
2-(3-phenoxyphenyl)acetyl chloride
CID 12940116
azane;1-chloro-2-phenoxybenzene
CID 68980819
2-[[4-(2-chlorophenoxy)phenyl]methylsulfanyl]acetamide
CID 11558602

Frequently Asked Questions

What is the IUPAC name of CID 88829366?
The IUPAC name of CID 88829366 (CID 88829366) is not available.
What is the SMILES notation for CID 88829366?
The canonical SMILES for CID 88829366 is O=C(Cc1ccc(Cl)c(Oc2ccccc2)c1)OOOC(=O)Cc1ccc(Cl)c(Oc2ccccc2)c1.[Al].
What is the InChIKey of CID 88829366?
The InChIKey is NBJPZWBRKJEKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2O7.Al/c29-23-13-11-19(15-25(23)33-21-7-3-1-4-8-21)17-27(31)35-37-36-28(32)18-20-12-14-24(30)26(16-20)34-22-9-5-2-6-10-22;/h1-16H,17-18H2;.
What are the key properties of CID 88829366?
CID 88829366 has a molecular weight of 566.35 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88829366 is sourced from PubChem (CID 88829366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).