[5-[7-[2-(hydroxyamino)-2-oxoethoxy]imino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenyl]carbamic acid

C24H27N3O9 — CID 89415405

About [5-[7-[2-(hydroxyamino)-2-oxoethoxy]imino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenyl]carbamic acid

[5-[7-[2-(hydroxyamino)-2-oxoethoxy]imino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenyl]carbamic acid (PubChem CID 89415405) has the molecular formula C24H27N3O9 and a molecular weight of 501.49 g/mol. Its IUPAC name is [5-[7-[2-(hydroxyamino)-2-oxoethoxy]imino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenyl]carbamic acid.

Molecular Properties

• Compound Name: [5-[7-[2-(hydroxyamino)-2-oxoethoxy]imino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenyl]carbamic acid
• PubChem CID: 89415405
• Molecular Formula: C24H27N3O9
• Molecular Weight: 501.49 g/mol
• Exact Mass: 501.17
• IUPAC Name: [5-[7-[2-(hydroxyamino)-2-oxoethoxy]imino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenyl]carbamic acid
• SMILES: COc1ccc(C2=CC(=NOCC(=O)NO)CCc3c2cc(OC)c(OC)c3OC)cc1NC(=O)O
• InChI: InChI=1S/C24H27N3O9/c1-32-19-8-5-13(9-18(19)25-24(29)30)16-10-14(27-36-12-21(28)26-31)6-7-15-17(16)11-20(33-2)23(35-4)22(15)34-3/h5,8-11,25,31H,6-7,12H2,1-4H3,(H,26,28)(H,29,30)
• InChIKey: HDHPPHNHHULYDI-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 157.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.49
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[7-[2-(hydroxyamino)-2-oxoethoxy]imino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenyl]carbamic acid?

The IUPAC name of [5-[7-[2-(hydroxyamino)-2-oxoethoxy]imino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenyl]carbamic acid (CID 89415405) is [5-[7-[2-(hydroxyamino)-2-oxoethoxy]imino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenyl]carbamic acid.

What is the SMILES notation for [5-[7-[2-(hydroxyamino)-2-oxoethoxy]imino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenyl]carbamic acid?

The canonical SMILES for [5-[7-[2-(hydroxyamino)-2-oxoethoxy]imino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenyl]carbamic acid is COc1ccc(C2=CC(=NOCC(=O)NO)CCc3c2cc(OC)c(OC)c3OC)cc1NC(=O)O.

What is the InChIKey of [5-[7-[2-(hydroxyamino)-2-oxoethoxy]imino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenyl]carbamic acid?

The InChIKey is HDHPPHNHHULYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O9/c1-32-19-8-5-13(9-18(19)25-24(29)30)16-10-14(27-36-12-21(28)26-31)6-7-15-17(16)11-20(33-2)23(35-4)22(15)34-3/h5,8-11,25,31H,6-7,12H2,1-4H3,(H,26,28)(H,29,30).

What are the key properties of [5-[7-[2-(hydroxyamino)-2-oxoethoxy]imino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenyl]carbamic acid?

[5-[7-[2-(hydroxyamino)-2-oxoethoxy]imino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenyl]carbamic acid has a molecular weight of 501.49 g/mol, XLogP of 3.07, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[7-[2-(hydroxyamino)-2-oxoethoxy]imino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenyl]carbamic acid is sourced from PubChem (CID 89415405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).