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

C30H19Cl3N4O6 — CID 167312904

IUPACN-(3-azidopropyl)-2',4,7-trichloro-3',6'-dihydroxy-1-oxo-7'-phenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILES[N-]=[N+]=NCCCNC(=O)c1cc(Cl)c2c(c1Cl)C1(OC2=O)c2cc(Cl)c(O)cc2Oc2cc(O)c(-c3ccccc3)cc21
InChIInChI=1S/C30H19Cl3N4O6/c31-19-11-18-24(13-22(19)39)42-23-12-21(38)15(14-5-2-1-3-6-14)9-17(23)30(18)26-25(29(41)43-30)20(32)10-16(27(26)33)28(40)35-7-4-8-36-37-34/h1-3,5-6,9-13,38-39H,4,7-8H2,(H,35,40)
InChIKeyGKTRZDKGERKRQV-UHFFFAOYSA-N
MW637.86 g/mol
LogP7.72
Rot. Bonds6

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

N-(3-azidopropyl)-2',4,7-trichloro-3',6'-dihydroxy-1-oxo-7'-phenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 167312904) has the molecular formula C30H19Cl3N4O6 and a molecular weight of 637.86 g/mol. Its IUPAC name is N-(3-azidopropyl)-2',4,7-trichloro-3',6'-dihydroxy-1-oxo-7'-phenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound NameN-(3-azidopropyl)-2',4,7-trichloro-3',6'-dihydroxy-1-oxo-7'-phenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
PubChem CID167312904
Molecular FormulaC30H19Cl3N4O6
Molecular Weight637.86 g/mol
Exact Mass636.04
IUPAC NameN-(3-azidopropyl)-2',4,7-trichloro-3',6'-dihydroxy-1-oxo-7'-phenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILES[N-]=[N+]=NCCCNC(=O)c1cc(Cl)c2c(c1Cl)C1(OC2=O)c2cc(Cl)c(O)cc2Oc2cc(O)c(-c3ccccc3)cc21
InChIInChI=1S/C30H19Cl3N4O6/c31-19-11-18-24(13-22(19)39)42-23-12-21(38)15(14-5-2-1-3-6-14)9-17(23)30(18)26-25(29(41)43-30)20(32)10-16(27(26)33)28(40)35-7-4-8-36-37-34/h1-3,5-6,9-13,38-39H,4,7-8H2,(H,35,40)
InChIKeyGKTRZDKGERKRQV-UHFFFAOYSA-N
XLogP7.72
TPSA153.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.86
LogP ≤ 57.72
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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Related Compounds

N-(3-azidopropyl)-4,7-dichloro-3',6'-dihydroxy-1-oxo-2',7'-diphenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 172945139
N-(3-azidopropyl)-2-chlorobenzamide
CID 61343976
N-(3-azidopropyl)-2,6-dichlorobenzamide
CID 61343646
2',4,5',7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 123676920
N-(3-azidopropyl)-2-chloro-4-methylbenzamide
CID 106863546
N-(3-azidopropyl)-4-bromo-2-chlorobenzamide
CID 61344725
N-(3-azidopropyl)-4-fluoro-2-hydroxybenzamide
CID 107016285
N-(4-azidobutyl)-2-chloro-4-methylbenzamide
CID 106386858
2',7'-dichloro-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane
CID 143870805
N-(2-azidoethyl)-5-chloro-2-fluorobenzamide
CID 61343785
N-[2-(3-azidopropylamino)-2-oxoethyl]benzamide
CID 61344378
N-(4-azidobutyl)-4-chloro-2,5-difluorobenzamide
CID 106386799

Frequently Asked Questions

What is the IUPAC name of N-(3-azidopropyl)-2',4,7-trichloro-3',6'-dihydroxy-1-oxo-7'-phenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The IUPAC name of N-(3-azidopropyl)-2',4,7-trichloro-3',6'-dihydroxy-1-oxo-7'-phenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 167312904) is N-(3-azidopropyl)-2',4,7-trichloro-3',6'-dihydroxy-1-oxo-7'-phenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for N-(3-azidopropyl)-2',4,7-trichloro-3',6'-dihydroxy-1-oxo-7'-phenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for N-(3-azidopropyl)-2',4,7-trichloro-3',6'-dihydroxy-1-oxo-7'-phenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is [N-]=[N+]=NCCCNC(=O)c1cc(Cl)c2c(c1Cl)C1(OC2=O)c2cc(Cl)c(O)cc2Oc2cc(O)c(-c3ccccc3)cc21.
What is the InChIKey of N-(3-azidopropyl)-2',4,7-trichloro-3',6'-dihydroxy-1-oxo-7'-phenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The InChIKey is GKTRZDKGERKRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19Cl3N4O6/c31-19-11-18-24(13-22(19)39)42-23-12-21(38)15(14-5-2-1-3-6-14)9-17(23)30(18)26-25(29(41)43-30)20(32)10-16(27(26)33)28(40)35-7-4-8-36-37-34/h1-3,5-6,9-13,38-39H,4,7-8H2,(H,35,40).
What are the key properties of N-(3-azidopropyl)-2',4,7-trichloro-3',6'-dihydroxy-1-oxo-7'-phenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
N-(3-azidopropyl)-2',4,7-trichloro-3',6'-dihydroxy-1-oxo-7'-phenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 637.86 g/mol, XLogP of 7.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azidopropyl)-2',4,7-trichloro-3',6'-dihydroxy-1-oxo-7'-phenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 167312904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).