[(E)-3-[(7'-benzyl-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)-butylamino]-1-cyanoprop-1-enyl] formate;carbanide;[(Z)-1-cyano-3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]prop-1-enyl] formate;4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid

C98H81F3N6O14 — CID 157439096

About [(E)-3-[(7'-benzyl-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)-butylamino]-1-cyanoprop-1-enyl] formate;carbanide;[(Z)-1-cyano-3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]prop-1-enyl] formate;4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid

[(E)-3-[(7'-benzyl-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)-butylamino]-1-cyanoprop-1-enyl] formate;carbanide;[(Z)-1-cyano-3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]prop-1-enyl] formate;4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid (PubChem CID 157439096) has the molecular formula C98H81F3N6O14 and a molecular weight of 1623.75 g/mol. Its IUPAC name is [(E)-3-[(7'-benzyl-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)-butylamino]-1-cyanoprop-1-enyl] formate;carbanide;[(Z)-1-cyano-3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]prop-1-enyl] formate;4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid.

Molecular Properties

• Compound Name: [(E)-3-[(7'-benzyl-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)-butylamino]-1-cyanoprop-1-enyl] formate;carbanide;[(Z)-1-cyano-3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]prop-1-enyl] formate;4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid
• PubChem CID: 157439096
• Molecular Formula: C98H81F3N6O14
• Molecular Weight: 1623.75 g/mol
• Exact Mass: 1622.58
• IUPAC Name: [(E)-3-[(7'-benzyl-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)-butylamino]-1-cyanoprop-1-enyl] formate;carbanide;[(Z)-1-cyano-3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]prop-1-enyl] formate;4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid
• SMILES: CCCCN(C/C=C(\C#N)OC=O)c1ccc2c(c1)Oc1cc(C)c(Cc3ccccc3)cc1C21OC(=O)c2ccccc21.CCN(C/C=C(/C#N)OC=O)c1ccc2c(c1)Oc1ccc(Cc3cccc(C(F)(F)F)c3)cc1C21OC(=O)c2ccccc21.O=COc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(C(=O)O)cc4)cc3)cc2)cc1.[CH3-].[CH3-]
• InChI: InChI=1S/C37H32N2O5.C35H25F3N2O5.C24H17N2O4.2CH3/c1-3-4-17-39(18-16-29(23-38)42-24-40)28-14-15-32-35(22-28)43-34-19-25(2)27(20-26-10-6-5-7-11-26)21-33(34)37(32)31-13-9-8-12-30(31)36(41)44-37;1-2-40(15-14-26(20-39)43-21-41)25-11-12-29-32(19-25)44-31-13-10-23(16-22-6-5-7-24(17-22)35(36,37)38)18-30(31)34(29)28-9-4-3-8-27(28)33(42)45-34;27-17-30-23-7-5-22(6-8-23)26-15-11-19(12-16-26)18-9-13-25(14-10-18)21-3-1-20(2-4-21)24(28)29;;/h5-16,19,21-22,24H,3-4,17-18,20H2,1-2H3;3-14,17-19,21H,2,15-16H2,1H3;1-17H;2*1H3/q;;+1;2*-1/p+1/b29-16+;26-14-
• InChIKey: ZOSNFWKECBKOAV-JMJFIWIVSA-O
• XLogP: 18.65
• TPSA: 249.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1623.75
LogP ≤ 5	18.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(7'-benzyl-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)-butylamino]-1-cyanoprop-1-enyl] formate;carbanide;[(Z)-1-cyano-3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]prop-1-enyl] formate;4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid?

The IUPAC name of [(E)-3-[(7'-benzyl-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)-butylamino]-1-cyanoprop-1-enyl] formate;carbanide;[(Z)-1-cyano-3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]prop-1-enyl] formate;4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid (CID 157439096) is [(E)-3-[(7'-benzyl-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)-butylamino]-1-cyanoprop-1-enyl] formate;carbanide;[(Z)-1-cyano-3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]prop-1-enyl] formate;4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid.

What is the SMILES notation for [(E)-3-[(7'-benzyl-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)-butylamino]-1-cyanoprop-1-enyl] formate;carbanide;[(Z)-1-cyano-3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]prop-1-enyl] formate;4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid?

The canonical SMILES for [(E)-3-[(7'-benzyl-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)-butylamino]-1-cyanoprop-1-enyl] formate;carbanide;[(Z)-1-cyano-3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]prop-1-enyl] formate;4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid is CCCCN(C/C=C(\C#N)OC=O)c1ccc2c(c1)Oc1cc(C)c(Cc3ccccc3)cc1C21OC(=O)c2ccccc21.CCN(C/C=C(/C#N)OC=O)c1ccc2c(c1)Oc1ccc(Cc3cccc(C(F)(F)F)c3)cc1C21OC(=O)c2ccccc21.O=COc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(C(=O)O)cc4)cc3)cc2)cc1.[CH3-].[CH3-].

What is the InChIKey of [(E)-3-[(7'-benzyl-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)-butylamino]-1-cyanoprop-1-enyl] formate;carbanide;[(Z)-1-cyano-3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]prop-1-enyl] formate;4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid?

The InChIKey is ZOSNFWKECBKOAV-JMJFIWIVSA-O. The full InChI is InChI=1S/C37H32N2O5.C35H25F3N2O5.C24H17N2O4.2CH3/c1-3-4-17-39(18-16-29(23-38)42-24-40)28-14-15-32-35(22-28)43-34-19-25(2)27(20-26-10-6-5-7-11-26)21-33(34)37(32)31-13-9-8-12-30(31)36(41)44-37;1-2-40(15-14-26(20-39)43-21-41)25-11-12-29-32(19-25)44-31-13-10-23(16-22-6-5-7-24(17-22)35(36,37)38)18-30(31)34(29)28-9-4-3-8-27(28)33(42)45-34;27-17-30-23-7-5-22(6-8-23)26-15-11-19(12-16-26)18-9-13-25(14-10-18)21-3-1-20(2-4-21)24(28)29;;/h5-16,19,21-22,24H,3-4,17-18,20H2,1-2H3;3-14,17-19,21H,2,15-16H2,1H3;1-17H;2*1H3/q;;+1;2*-1/p+1/b29-16+;26-14-;;;.

What are the key properties of [(E)-3-[(7'-benzyl-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)-butylamino]-1-cyanoprop-1-enyl] formate;carbanide;[(Z)-1-cyano-3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]prop-1-enyl] formate;4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid?

[(E)-3-[(7'-benzyl-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)-butylamino]-1-cyanoprop-1-enyl] formate;carbanide;[(Z)-1-cyano-3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]prop-1-enyl] formate;4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid has a molecular weight of 1623.75 g/mol, XLogP of 18.65, 24 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-[(7'-benzyl-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)-butylamino]-1-cyanoprop-1-enyl] formate;carbanide;[(Z)-1-cyano-3-[ethyl-[3-oxo-7'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]prop-1-enyl] formate;4-[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid is sourced from PubChem (CID 157439096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).