3'-[acetyl(ethyl)amino]-4,7-dichloro-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C46H55Cl2F3N5O8P — CID 58058101

IUPAC3'-[acetyl(ethyl)amino]-4,7-dichloro-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCCN(C(C)=O)c1cc2c(cc1C)C1(OC(=O)c3c(Cl)cc(C(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)c(Cl)c31)c1cc(C)c(N(CC)C(=O)C(F)(F)F)cc1O2
InChIInChI=1S/C46H55Cl2F3N5O8P/c1-10-54(30(9)57)35-24-37-32(21-28(35)7)45(33-22-29(8)36(25-38(33)63-37)55(11-2)44(60)46(49,50)51)40-39(43(59)64-45)34(47)23-31(41(40)48)42(58)53-18-14-12-13-15-19-61-65(62-20-16-17-52)56(26(3)4)27(5)6/h21-27H,10-16,18-20H2,1-9H3,(H,53,58)
InChIKeyZRUBMKHGWMZZCW-UHFFFAOYSA-N
MW964.85 g/mol
LogP11.05
Rot. Bonds19

About 3'-[acetyl(ethyl)amino]-4,7-dichloro-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

3'-[acetyl(ethyl)amino]-4,7-dichloro-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 58058101) has the molecular formula C46H55Cl2F3N5O8P and a molecular weight of 964.85 g/mol. Its IUPAC name is 3'-[acetyl(ethyl)amino]-4,7-dichloro-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound Name3'-[acetyl(ethyl)amino]-4,7-dichloro-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
PubChem CID58058101
Molecular FormulaC46H55Cl2F3N5O8P
Molecular Weight964.85 g/mol
Exact Mass963.31
IUPAC Name3'-[acetyl(ethyl)amino]-4,7-dichloro-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCCN(C(C)=O)c1cc2c(cc1C)C1(OC(=O)c3c(Cl)cc(C(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)c(Cl)c31)c1cc(C)c(N(CC)C(=O)C(F)(F)F)cc1O2
InChIInChI=1S/C46H55Cl2F3N5O8P/c1-10-54(30(9)57)35-24-37-32(21-28(35)7)45(33-22-29(8)36(25-38(33)63-37)55(11-2)44(60)46(49,50)51)40-39(43(59)64-45)34(47)23-31(41(40)48)42(58)53-18-14-12-13-15-19-61-65(62-20-16-17-52)56(26(3)4)27(5)6/h21-27H,10-16,18-20H2,1-9H3,(H,53,58)
InChIKeyZRUBMKHGWMZZCW-UHFFFAOYSA-N
XLogP11.05
TPSA150.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.85
LogP ≤ 511.05
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]-4,7-dichloro-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-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]-4,7-dichloro-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The IUPAC name of 3'-[acetyl(ethyl)amino]-4,7-dichloro-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 58058101) is 3'-[acetyl(ethyl)amino]-4,7-dichloro-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for 3'-[acetyl(ethyl)amino]-4,7-dichloro-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for 3'-[acetyl(ethyl)amino]-4,7-dichloro-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is CCN(C(C)=O)c1cc2c(cc1C)C1(OC(=O)c3c(Cl)cc(C(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)c(Cl)c31)c1cc(C)c(N(CC)C(=O)C(F)(F)F)cc1O2.
What is the InChIKey of 3'-[acetyl(ethyl)amino]-4,7-dichloro-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The InChIKey is ZRUBMKHGWMZZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55Cl2F3N5O8P/c1-10-54(30(9)57)35-24-37-32(21-28(35)7)45(33-22-29(8)36(25-38(33)63-37)55(11-2)44(60)46(49,50)51)40-39(43(59)64-45)34(47)23-31(41(40)48)42(58)53-18-14-12-13-15-19-61-65(62-20-16-17-52)56(26(3)4)27(5)6/h21-27H,10-16,18-20H2,1-9H3,(H,53,58).
What are the key properties of 3'-[acetyl(ethyl)amino]-4,7-dichloro-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
3'-[acetyl(ethyl)amino]-4,7-dichloro-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 964.85 g/mol, XLogP of 11.05, 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]-4,7-dichloro-N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-6'-[ethyl-(2,2,2-trifluoroacetyl)amino]-2',7'-dimethyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 58058101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).