3-(7'-bromo-4,4',5,6,7-pentachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl)-N-(6-methoxyhexyl)propanamide

C30H25BrCl5NO7 — CID 59205791

IUPAC3-(7'-bromo-4,4',5,6,7-pentachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl)-N-(6-methoxyhexyl)propanamide
SMILESCOCCCCCCNC(=O)CCc1cc2c(c(Cl)c1O)Oc1cc(O)c(Br)cc1C21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C30H25BrCl5NO7/c1-42-9-5-3-2-4-8-37-19(39)7-6-13-10-15-28(26(36)27(13)40)43-18-12-17(38)16(31)11-14(18)30(15)21-20(29(41)44-30)22(32)24(34)25(35)23(21)33/h10-12,38,40H,2-9H2,1H3,(H,37,39)
InChIKeyXKHMTGJATQEIMM-UHFFFAOYSA-N
MW768.70 g/mol
LogP8.95
Rot. Bonds10

About 3-(7'-bromo-4,4',5,6,7-pentachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl)-N-(6-methoxyhexyl)propanamide

3-(7'-bromo-4,4',5,6,7-pentachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl)-N-(6-methoxyhexyl)propanamide (PubChem CID 59205791) has the molecular formula C30H25BrCl5NO7 and a molecular weight of 768.70 g/mol. Its IUPAC name is 3-(7'-bromo-4,4',5,6,7-pentachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl)-N-(6-methoxyhexyl)propanamide.

Molecular Properties

Compound Name3-(7'-bromo-4,4',5,6,7-pentachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl)-N-(6-methoxyhexyl)propanamide
PubChem CID59205791
Molecular FormulaC30H25BrCl5NO7
Molecular Weight768.70 g/mol
Exact Mass764.93
IUPAC Name3-(7'-bromo-4,4',5,6,7-pentachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl)-N-(6-methoxyhexyl)propanamide
SMILESCOCCCCCCNC(=O)CCc1cc2c(c(Cl)c1O)Oc1cc(O)c(Br)cc1C21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C30H25BrCl5NO7/c1-42-9-5-3-2-4-8-37-19(39)7-6-13-10-15-28(26(36)27(13)40)43-18-12-17(38)16(31)11-14(18)30(15)21-20(29(41)44-30)22(32)24(34)25(35)23(21)33/h10-12,38,40H,2-9H2,1H3,(H,37,39)
InChIKeyXKHMTGJATQEIMM-UHFFFAOYSA-N
XLogP8.95
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.70
LogP ≤ 58.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7'-bromo-4,4',5,6,7-pentachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl)-N-(6-methoxyhexyl)propanamide?
The IUPAC name of 3-(7'-bromo-4,4',5,6,7-pentachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl)-N-(6-methoxyhexyl)propanamide (CID 59205791) is 3-(7'-bromo-4,4',5,6,7-pentachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl)-N-(6-methoxyhexyl)propanamide.
What is the SMILES notation for 3-(7'-bromo-4,4',5,6,7-pentachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl)-N-(6-methoxyhexyl)propanamide?
The canonical SMILES for 3-(7'-bromo-4,4',5,6,7-pentachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl)-N-(6-methoxyhexyl)propanamide is COCCCCCCNC(=O)CCc1cc2c(c(Cl)c1O)Oc1cc(O)c(Br)cc1C21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.
What is the InChIKey of 3-(7'-bromo-4,4',5,6,7-pentachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl)-N-(6-methoxyhexyl)propanamide?
The InChIKey is XKHMTGJATQEIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrCl5NO7/c1-42-9-5-3-2-4-8-37-19(39)7-6-13-10-15-28(26(36)27(13)40)43-18-12-17(38)16(31)11-14(18)30(15)21-20(29(41)44-30)22(32)24(34)25(35)23(21)33/h10-12,38,40H,2-9H2,1H3,(H,37,39).
What are the key properties of 3-(7'-bromo-4,4',5,6,7-pentachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl)-N-(6-methoxyhexyl)propanamide?
3-(7'-bromo-4,4',5,6,7-pentachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl)-N-(6-methoxyhexyl)propanamide has a molecular weight of 768.70 g/mol, XLogP of 8.95, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7'-bromo-4,4',5,6,7-pentachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl)-N-(6-methoxyhexyl)propanamide is sourced from PubChem (CID 59205791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).