N-(3-azidopropyl)-4,7-dichloro-3',6'-dihydroxy-1-oxo-2',7'-diphenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C36H24Cl2N4O6 — CID 172945139

IUPACN-(3-azidopropyl)-4,7-dichloro-3',6'-dihydroxy-1-oxo-2',7'-diphenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILES[N-]=[N+]=NCCCNC(=O)c1cc(Cl)c2c(c1Cl)C1(OC2=O)c2cc(-c3ccccc3)c(O)cc2Oc2cc(O)c(-c3ccccc3)cc21
InChIInChI=1S/C36H24Cl2N4O6/c37-26-16-23(34(45)40-12-7-13-41-42-39)33(38)32-31(26)35(46)48-36(32)24-14-21(19-8-3-1-4-9-19)27(43)17-29(24)47-30-18-28(44)22(15-25(30)36)20-10-5-2-6-11-20/h1-6,8-11,14-18,43-44H,7,12-13H2,(H,40,45)
InChIKeyZLAJZGXBYPQRHA-UHFFFAOYSA-N
MW679.52 g/mol
LogP8.74
Rot. Bonds7

About N-(3-azidopropyl)-4,7-dichloro-3',6'-dihydroxy-1-oxo-2',7'-diphenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

N-(3-azidopropyl)-4,7-dichloro-3',6'-dihydroxy-1-oxo-2',7'-diphenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 172945139) has the molecular formula C36H24Cl2N4O6 and a molecular weight of 679.52 g/mol. Its IUPAC name is N-(3-azidopropyl)-4,7-dichloro-3',6'-dihydroxy-1-oxo-2',7'-diphenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound NameN-(3-azidopropyl)-4,7-dichloro-3',6'-dihydroxy-1-oxo-2',7'-diphenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
PubChem CID172945139
Molecular FormulaC36H24Cl2N4O6
Molecular Weight679.52 g/mol
Exact Mass678.11
IUPAC NameN-(3-azidopropyl)-4,7-dichloro-3',6'-dihydroxy-1-oxo-2',7'-diphenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILES[N-]=[N+]=NCCCNC(=O)c1cc(Cl)c2c(c1Cl)C1(OC2=O)c2cc(-c3ccccc3)c(O)cc2Oc2cc(O)c(-c3ccccc3)cc21
InChIInChI=1S/C36H24Cl2N4O6/c37-26-16-23(34(45)40-12-7-13-41-42-39)33(38)32-31(26)35(46)48-36(32)24-14-21(19-8-3-1-4-9-19)27(43)17-29(24)47-30-18-28(44)22(15-25(30)36)20-10-5-2-6-11-20/h1-6,8-11,14-18,43-44H,7,12-13H2,(H,40,45)
InChIKeyZLAJZGXBYPQRHA-UHFFFAOYSA-N
XLogP8.74
TPSA153.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.52
LogP ≤ 58.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-azidopropyl)-4,7-dichloro-3',6'-dihydroxy-1-oxo-2',7'-diphenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The IUPAC name of N-(3-azidopropyl)-4,7-dichloro-3',6'-dihydroxy-1-oxo-2',7'-diphenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 172945139) is N-(3-azidopropyl)-4,7-dichloro-3',6'-dihydroxy-1-oxo-2',7'-diphenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for N-(3-azidopropyl)-4,7-dichloro-3',6'-dihydroxy-1-oxo-2',7'-diphenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for N-(3-azidopropyl)-4,7-dichloro-3',6'-dihydroxy-1-oxo-2',7'-diphenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is [N-]=[N+]=NCCCNC(=O)c1cc(Cl)c2c(c1Cl)C1(OC2=O)c2cc(-c3ccccc3)c(O)cc2Oc2cc(O)c(-c3ccccc3)cc21.
What is the InChIKey of N-(3-azidopropyl)-4,7-dichloro-3',6'-dihydroxy-1-oxo-2',7'-diphenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The InChIKey is ZLAJZGXBYPQRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24Cl2N4O6/c37-26-16-23(34(45)40-12-7-13-41-42-39)33(38)32-31(26)35(46)48-36(32)24-14-21(19-8-3-1-4-9-19)27(43)17-29(24)47-30-18-28(44)22(15-25(30)36)20-10-5-2-6-11-20/h1-6,8-11,14-18,43-44H,7,12-13H2,(H,40,45).
What are the key properties of N-(3-azidopropyl)-4,7-dichloro-3',6'-dihydroxy-1-oxo-2',7'-diphenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
N-(3-azidopropyl)-4,7-dichloro-3',6'-dihydroxy-1-oxo-2',7'-diphenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 679.52 g/mol, XLogP of 8.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azidopropyl)-4,7-dichloro-3',6'-dihydroxy-1-oxo-2',7'-diphenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 172945139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).