CID 158403524

C20H21AlCl2N2O3 — CID 158403524

IUPAC—
SMILESCC(OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)C(=O)NCCC[Al]
InChIInChI=1S/C20H21Cl2N2O3.Al/c1-3-11-23-20(26)13(2)27-18(25)12-14-7-4-5-10-17(14)24-19-15(21)8-6-9-16(19)22;/h4-10,13,24H,1,3,11-12H2,2H3,(H,23,26);
InChIKeyDOEBHJONXNEBRL-UHFFFAOYSA-N
MW435.29 g/mol
LogP4.30
Rot. Bonds9

About CID 158403524

CID 158403524 (PubChem CID 158403524) has the molecular formula C20H21AlCl2N2O3 and a molecular weight of 435.29 g/mol.

Molecular Properties

Compound NameCID 158403524
PubChem CID158403524
Molecular FormulaC20H21AlCl2N2O3
Molecular Weight435.29 g/mol
Exact Mass434.07
IUPAC Name—
SMILESCC(OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)C(=O)NCCC[Al]
InChIInChI=1S/C20H21Cl2N2O3.Al/c1-3-11-23-20(26)13(2)27-18(25)12-14-7-4-5-10-17(14)24-19-15(21)8-6-9-16(19)22;/h4-10,13,24H,1,3,11-12H2,2H3,(H,23,26);
InChIKeyDOEBHJONXNEBRL-UHFFFAOYSA-N
XLogP4.30
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.29
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 90057801
cesium [2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,3-dimethylbutyl]azanide
CID 144772765
1-aminoethanol;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrochloride
CID 86623054
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate
CID 68653725
(2-methoxy-2-oxoethyl) 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 46783545
strontium;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride
CID 173032882
pentyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 59514929
CID 174078245
CID 174078245
2-[2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetyl]oxyacetyl]oxyacetic acid
CID 57369464
2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethoxy]ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 59981465
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 55417653
[dibutyl(chloro)stannyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 16686790

Frequently Asked Questions

What is the IUPAC name of CID 158403524?
The IUPAC name of CID 158403524 (CID 158403524) is not available.
What is the SMILES notation for CID 158403524?
The canonical SMILES for CID 158403524 is CC(OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)C(=O)NCCC[Al].
What is the InChIKey of CID 158403524?
The InChIKey is DOEBHJONXNEBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N2O3.Al/c1-3-11-23-20(26)13(2)27-18(25)12-14-7-4-5-10-17(14)24-19-15(21)8-6-9-16(19)22;/h4-10,13,24H,1,3,11-12H2,2H3,(H,23,26);.
What are the key properties of CID 158403524?
CID 158403524 has a molecular weight of 435.29 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158403524 is sourced from PubChem (CID 158403524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).