N-[6-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]amino]-6-oxohexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide

C62H62F6N4O11 — CID 89198087

About N-[6-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]amino]-6-oxohexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide

N-[6-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]amino]-6-oxohexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide (PubChem CID 89198087) has the molecular formula C62H62F6N4O11 and a molecular weight of 1153.18 g/mol. Its IUPAC name is N-[6-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]amino]-6-oxohexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]amino]-6-oxohexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
• PubChem CID: 89198087
• Molecular Formula: C62H62F6N4O11
• Molecular Weight: 1153.18 g/mol
• Exact Mass: 1152.43
• IUPAC Name: N-[6-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]amino]-6-oxohexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
• SMILES: CCN(C(=O)C(F)(F)F)c1cc2c(cc1C)C1(OC(=O)c3cc(C(=O)NCCCCCC(=O)NC(COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)C(C)O)ccc31)c1cc(C)c(N(CC)C(=O)C(F)(F)F)cc1O2
• InChI: InChI=1S/C62H62F6N4O11/c1-8-71(57(77)61(63,64)65)50-33-52-47(30-36(50)3)60(48-31-37(4)51(34-53(48)82-52)72(9-2)58(78)62(66,67)68)46-28-19-39(32-45(46)56(76)83-60)55(75)69-29-15-11-14-18-54(74)70-49(38(5)73)35-81-59(40-16-12-10-13-17-40,41-20-24-43(79-6)25-21-41)42-22-26-44(80-7)27-23-42/h10,12-13,16-17,19-28,30-34,38,49,73H,8-9,11,14-15,18,29,35H2,1-7H3,(H,69,75)(H,70,74)
• InChIKey: KXVXXRCKVFOOCK-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 182.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.18
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]amino]-6-oxohexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?

The IUPAC name of N-[6-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]amino]-6-oxohexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide (CID 89198087) is N-[6-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]amino]-6-oxohexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide.

What is the SMILES notation for N-[6-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]amino]-6-oxohexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?

The canonical SMILES for N-[6-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]amino]-6-oxohexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide is CCN(C(=O)C(F)(F)F)c1cc2c(cc1C)C1(OC(=O)c3cc(C(=O)NCCCCCC(=O)NC(COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)C(C)O)ccc31)c1cc(C)c(N(CC)C(=O)C(F)(F)F)cc1O2.

What is the InChIKey of N-[6-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]amino]-6-oxohexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?

The InChIKey is KXVXXRCKVFOOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H62F6N4O11/c1-8-71(57(77)61(63,64)65)50-33-52-47(30-36(50)3)60(48-31-37(4)51(34-53(48)82-52)72(9-2)58(78)62(66,67)68)46-28-19-39(32-45(46)56(76)83-60)55(75)69-29-15-11-14-18-54(74)70-49(38(5)73)35-81-59(40-16-12-10-13-17-40,41-20-24-43(79-6)25-21-41)42-22-26-44(80-7)27-23-42/h10,12-13,16-17,19-28,30-34,38,49,73H,8-9,11,14-15,18,29,35H2,1-7H3,(H,69,75)(H,70,74).

What are the key properties of N-[6-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]amino]-6-oxohexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?

N-[6-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]amino]-6-oxohexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide has a molecular weight of 1153.18 g/mol, XLogP of 10.88, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]amino]-6-oxohexyl]-3',6'-bis[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 89198087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).