CID 69492636

C20H18AlClN3O5 — CID 69492636

IUPAC—
SMILESCOc1cc(C2=C(c3c[nH]c4ncccc34)C(=O)NC2=O)cc(OC)c1OC.Cl.[Al]
InChIInChI=1S/C20H17N3O5.Al.ClH/c1-26-13-7-10(8-14(27-2)17(13)28-3)15-16(20(25)23-19(15)24)12-9-22-18-11(12)5-4-6-21-18;;/h4-9H,1-3H3,(H,21,22)(H,23,24,25);;1H
InChIKeySKIULQUADAGQIZ-UHFFFAOYSA-N
MW442.82 g/mol
LogP2.20
Rot. Bonds5

About CID 69492636

CID 69492636 (PubChem CID 69492636) has the molecular formula C20H18AlClN3O5 and a molecular weight of 442.82 g/mol.

Molecular Properties

Compound NameCID 69492636
PubChem CID69492636
Molecular FormulaC20H18AlClN3O5
Molecular Weight442.82 g/mol
Exact Mass442.08
IUPAC Name—
SMILESCOc1cc(C2=C(c3c[nH]c4ncccc34)C(=O)NC2=O)cc(OC)c1OC.Cl.[Al]
InChIInChI=1S/C20H17N3O5.Al.ClH/c1-26-13-7-10(8-14(27-2)17(13)28-3)15-16(20(25)23-19(15)24)12-9-22-18-11(12)5-4-6-21-18;;/h4-9H,1-3H3,(H,21,22)(H,23,24,25);;1H
InChIKeySKIULQUADAGQIZ-UHFFFAOYSA-N
XLogP2.20
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.82
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;thiophene-2-carboxylic acid
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[2-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methanol
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6-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyridin-2-one
CID 53494817
3,4-bis(3,4,5-trimethoxyphenyl)furan-2,5-dione
CID 122205259
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CID 87191761
3-(3,4,5-trimethoxyphenyl)pyridine
CID 141070241
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Frequently Asked Questions

What is the IUPAC name of CID 69492636?
The IUPAC name of CID 69492636 (CID 69492636) is not available.
What is the SMILES notation for CID 69492636?
The canonical SMILES for CID 69492636 is COc1cc(C2=C(c3c[nH]c4ncccc34)C(=O)NC2=O)cc(OC)c1OC.Cl.[Al].
What is the InChIKey of CID 69492636?
The InChIKey is SKIULQUADAGQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5.Al.ClH/c1-26-13-7-10(8-14(27-2)17(13)28-3)15-16(20(25)23-19(15)24)12-9-22-18-11(12)5-4-6-21-18;;/h4-9H,1-3H3,(H,21,22)(H,23,24,25);;1H.
What are the key properties of CID 69492636?
CID 69492636 has a molecular weight of 442.82 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69492636 is sourced from PubChem (CID 69492636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).