CID 147958904

C21H22AlN2O4 — CID 147958904

IUPAC—
SMILESCOC(=O)c1cc(C(=O)NCC(C)C)ccc1-c1ccc(C)cc1O[Al]C#N
InChIInChI=1S/C20H23NO4.CN.Al/c1-12(2)11-21-19(23)14-6-8-15(17(10-14)20(24)25-4)16-7-5-13(3)9-18(16)22;1-2;/h5-10,12,22H,11H2,1-4H3,(H,21,23);;/q;;+1/p-1
InChIKeyUHSMFRXASKBJEO-UHFFFAOYSA-M
MW393.40 g/mol
LogP3.31
Rot. Bonds7

About CID 147958904

CID 147958904 (PubChem CID 147958904) has the molecular formula C21H22AlN2O4 and a molecular weight of 393.40 g/mol.

Molecular Properties

Compound NameCID 147958904
PubChem CID147958904
Molecular FormulaC21H22AlN2O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name—
SMILESCOC(=O)c1cc(C(=O)NCC(C)C)ccc1-c1ccc(C)cc1O[Al]C#N
InChIInChI=1S/C20H23NO4.CN.Al/c1-12(2)11-21-19(23)14-6-8-15(17(10-14)20(24)25-4)16-7-5-13(3)9-18(16)22;1-2;/h5-10,12,22H,11H2,1-4H3,(H,21,23);;/q;;+1/p-1
InChIKeyUHSMFRXASKBJEO-UHFFFAOYSA-M
XLogP3.31
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 3-(2-methylpropylcarbamoyl)benzoate
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3-methyl-N-(2-methylpropyl)benzamide
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CID 176508222
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methyl 2-(2-methoxyphenyl)-5-methylbenzoate
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3,4-diethoxy-N-(2-methylpropyl)benzamide
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ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
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CID 18685488

Frequently Asked Questions

What is the IUPAC name of CID 147958904?
The IUPAC name of CID 147958904 (CID 147958904) is not available.
What is the SMILES notation for CID 147958904?
The canonical SMILES for CID 147958904 is COC(=O)c1cc(C(=O)NCC(C)C)ccc1-c1ccc(C)cc1O[Al]C#N.
What is the InChIKey of CID 147958904?
The InChIKey is UHSMFRXASKBJEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23NO4.CN.Al/c1-12(2)11-21-19(23)14-6-8-15(17(10-14)20(24)25-4)16-7-5-13(3)9-18(16)22;1-2;/h5-10,12,22H,11H2,1-4H3,(H,21,23);;/q;;+1/p-1.
What are the key properties of CID 147958904?
CID 147958904 has a molecular weight of 393.40 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147958904 is sourced from PubChem (CID 147958904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).