3'-[acetyl(ethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C45H55F3N5O8P — CID 58058061

IUPAC3'-[acetyl(ethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCCN(C(=O)C(F)(F)F)c1ccc2c(c1)Oc1cc(N(CC)C(C)=O)c(C)cc1C21OC(=O)c2ccc(C(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)cc21
InChIInChI=1S/C45H55F3N5O8P/c1-9-51(31(8)54)38-27-40-37(24-30(38)7)44(35-19-17-33(26-39(35)60-40)52(10-2)43(57)45(46,47)48)36-25-32(16-18-34(36)42(56)61-44)41(55)50-21-13-11-12-14-22-58-62(59-23-15-20-49)53(28(3)4)29(5)6/h16-19,24-29H,9-15,21-23H2,1-8H3,(H,50,55)
InChIKeyZXVFXAIPZZVWNC-UHFFFAOYSA-N
MW881.93 g/mol
LogP9.43
Rot. Bonds19

About 3'-[acetyl(ethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

3'-[acetyl(ethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 58058061) has the molecular formula C45H55F3N5O8P and a molecular weight of 881.93 g/mol. Its IUPAC name is 3'-[acetyl(ethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound Name3'-[acetyl(ethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
PubChem CID58058061
Molecular FormulaC45H55F3N5O8P
Molecular Weight881.93 g/mol
Exact Mass881.37
IUPAC Name3'-[acetyl(ethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCCN(C(=O)C(F)(F)F)c1ccc2c(c1)Oc1cc(N(CC)C(C)=O)c(C)cc1C21OC(=O)c2ccc(C(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)cc21
InChIInChI=1S/C45H55F3N5O8P/c1-9-51(31(8)54)38-27-40-37(24-30(38)7)44(35-19-17-33(26-39(35)60-40)52(10-2)43(57)45(46,47)48)36-25-32(16-18-34(36)42(56)61-44)41(55)50-21-13-11-12-14-22-58-62(59-23-15-20-49)53(28(3)4)29(5)6/h16-19,24-29H,9-15,21-23H2,1-8H3,(H,50,55)
InChIKeyZXVFXAIPZZVWNC-UHFFFAOYSA-N
XLogP9.43
TPSA150.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.93
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3'-[acetyl(ethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3'-[acetyl(ethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The IUPAC name of 3'-[acetyl(ethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 58058061) is 3'-[acetyl(ethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for 3'-[acetyl(ethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for 3'-[acetyl(ethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is CCN(C(=O)C(F)(F)F)c1ccc2c(c1)Oc1cc(N(CC)C(C)=O)c(C)cc1C21OC(=O)c2ccc(C(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)cc21.
What is the InChIKey of 3'-[acetyl(ethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The InChIKey is ZXVFXAIPZZVWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55F3N5O8P/c1-9-51(31(8)54)38-27-40-37(24-30(38)7)44(35-19-17-33(26-39(35)60-40)52(10-2)43(57)45(46,47)48)36-25-32(16-18-34(36)42(56)61-44)41(55)50-21-13-11-12-14-22-58-62(59-23-15-20-49)53(28(3)4)29(5)6/h16-19,24-29H,9-15,21-23H2,1-8H3,(H,50,55).
What are the key properties of 3'-[acetyl(ethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
3'-[acetyl(ethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 881.93 g/mol, XLogP of 9.43, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[acetyl(ethyl)amino]-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 58058061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).