5-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C28H26N2O8 — CID 122197913

IUPAC5-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(CCCCCCC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)NO
InChIInChI=1S/C28H26N2O8/c31-17-8-11-20-23(14-17)38-24-15-18(32)9-12-21(24)27(20)19-10-7-16(13-22(19)28(35)36)29-25(33)5-3-1-2-4-6-26(34)30-37/h7-15,31,37H,1-6H2,(H,29,33)(H,30,34)(H,35,36)
InChIKeyVMWAUNDDWSBVRR-UHFFFAOYSA-N
MW518.52 g/mol
LogP4.75
Rot. Bonds10

About 5-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 122197913) has the molecular formula C28H26N2O8 and a molecular weight of 518.52 g/mol. Its IUPAC name is 5-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID122197913
Molecular FormulaC28H26N2O8
Molecular Weight518.52 g/mol
Exact Mass518.17
IUPAC Name5-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(CCCCCCC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)NO
InChIInChI=1S/C28H26N2O8/c31-17-8-11-20-23(14-17)38-24-15-18(32)9-12-21(24)27(20)19-10-7-16(13-22(19)28(35)36)29-25(33)5-3-1-2-4-6-26(34)30-37/h7-15,31,37H,1-6H2,(H,29,33)(H,30,34)(H,35,36)
InChIKeyVMWAUNDDWSBVRR-UHFFFAOYSA-N
XLogP4.75
TPSA166.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 54.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 122197913) is 5-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(CCCCCCC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)NO.
What is the InChIKey of 5-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is VMWAUNDDWSBVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O8/c31-17-8-11-20-23(14-17)38-24-15-18(32)9-12-21(24)27(20)19-10-7-16(13-22(19)28(35)36)29-25(33)5-3-1-2-4-6-26(34)30-37/h7-15,31,37H,1-6H2,(H,29,33)(H,30,34)(H,35,36).
What are the key properties of 5-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 518.52 g/mol, XLogP of 4.75, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 122197913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).