4-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-hydroxy-3-methylphenoxy)propanoylamino]phenyl]benzamide;N-[5-chloro-2-hydroxy-4-[2-[4-(propanoylamino)phenoxy]propanoylamino]phenyl]-2,3,4,5,6-pentafluorobenzamide;3,5-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;N-[2-hydroxy-5-(4-methoxyphenoxy)-4-(2-methylpropanoylamino)phenyl]-4-(methylideneamino)benzamide

C97H85Cl6F5N10O20S — CID 90825126

IUPAC4-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-hydroxy-3-methylphenoxy)propanoylamino]phenyl]benzamide;N-[5-chloro-2-hydroxy-4-[2-[4-(propanoylamino)phenoxy]propanoylamino]phenyl]-2,3,4,5,6-pentafluorobenzamide;3,5-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;N-[2-hydroxy-5-(4-methoxyphenoxy)-4-(2-methylpropanoylamino)phenyl]-4-(methylideneamino)benzamide
SMILESC=Nc1ccc(C(=O)Nc2cc(Oc3ccc(OC)cc3)c(NC(=O)C(C)C)cc2O)cc1.CCC(=O)Nc1ccc(OC(C)C(=O)Nc2cc(O)c(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2Cl)cc1.CCC(C(=O)Nc1cc(O)c(NC(=O)c2cc(Cl)cc(Cl)c2)cc1Cl)S(=O)(=O)c1cccc(C)c1.Cc1cc(OC(C)C(=O)Nc2cc(O)c(NC(=O)c3ccc(Cl)cc3)cc2Cl)ccc1O
InChIInChI=1S/C25H19ClF5N3O5.C25H25N3O5.C24H21Cl3N2O5S.C23H20Cl2N2O5/c1-3-17(36)32-11-4-6-12(7-5-11)39-10(2)24(37)33-14-9-16(35)15(8-13(14)26)34-25(38)18-19(27)21(29)23(31)22(30)20(18)28;1-15(2)24(30)28-21-13-22(29)20(27-25(31)16-5-7-17(26-3)8-6-16)14-23(21)33-19-11-9-18(32-4)10-12-19;1-3-22(35(33,34)17-6-4-5-13(2)7-17)24(32)28-19-12-21(30)20(11-18(19)27)29-23(31)14-8-15(25)10-16(26)9-14;1-12-9-16(7-8-20(12)28)32-13(2)22(30)26-18-11-21(29)19(10-17(18)25)27-23(31)14-3-5-15(24)6-4-14/h4-10,35H,3H2,1-2H3,(H,32,36)(H,33,37)(H,34,38);5-15,29H,3H2,1-2,4H3,(H,27,31)(H,28,30);4-12,22,30H,3H2,1-2H3,(H,28,32)(H,29,31);3-11,13,28-29H,1-2H3,(H,26,30)(H,27,31)
InChIKeyFQTPBNONHMPDSM-UHFFFAOYSA-N
MW2050.57 g/mol
LogP22.60
Rot. Bonds29

About 4-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-hydroxy-3-methylphenoxy)propanoylamino]phenyl]benzamide;N-[5-chloro-2-hydroxy-4-[2-[4-(propanoylamino)phenoxy]propanoylamino]phenyl]-2,3,4,5,6-pentafluorobenzamide;3,5-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;N-[2-hydroxy-5-(4-methoxyphenoxy)-4-(2-methylpropanoylamino)phenyl]-4-(methylideneamino)benzamide

4-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-hydroxy-3-methylphenoxy)propanoylamino]phenyl]benzamide;N-[5-chloro-2-hydroxy-4-[2-[4-(propanoylamino)phenoxy]propanoylamino]phenyl]-2,3,4,5,6-pentafluorobenzamide;3,5-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;N-[2-hydroxy-5-(4-methoxyphenoxy)-4-(2-methylpropanoylamino)phenyl]-4-(methylideneamino)benzamide (PubChem CID 90825126) has the molecular formula C97H85Cl6F5N10O20S and a molecular weight of 2050.57 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-hydroxy-3-methylphenoxy)propanoylamino]phenyl]benzamide;N-[5-chloro-2-hydroxy-4-[2-[4-(propanoylamino)phenoxy]propanoylamino]phenyl]-2,3,4,5,6-pentafluorobenzamide;3,5-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;N-[2-hydroxy-5-(4-methoxyphenoxy)-4-(2-methylpropanoylamino)phenyl]-4-(methylideneamino)benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-hydroxy-3-methylphenoxy)propanoylamino]phenyl]benzamide;N-[5-chloro-2-hydroxy-4-[2-[4-(propanoylamino)phenoxy]propanoylamino]phenyl]-2,3,4,5,6-pentafluorobenzamide;3,5-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;N-[2-hydroxy-5-(4-methoxyphenoxy)-4-(2-methylpropanoylamino)phenyl]-4-(methylideneamino)benzamide
PubChem CID90825126
Molecular FormulaC97H85Cl6F5N10O20S
Molecular Weight2050.57 g/mol
Exact Mass2046.37
IUPAC Name4-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-hydroxy-3-methylphenoxy)propanoylamino]phenyl]benzamide;N-[5-chloro-2-hydroxy-4-[2-[4-(propanoylamino)phenoxy]propanoylamino]phenyl]-2,3,4,5,6-pentafluorobenzamide;3,5-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;N-[2-hydroxy-5-(4-methoxyphenoxy)-4-(2-methylpropanoylamino)phenyl]-4-(methylideneamino)benzamide
SMILESC=Nc1ccc(C(=O)Nc2cc(Oc3ccc(OC)cc3)c(NC(=O)C(C)C)cc2O)cc1.CCC(=O)Nc1ccc(OC(C)C(=O)Nc2cc(O)c(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2Cl)cc1.CCC(C(=O)Nc1cc(O)c(NC(=O)c2cc(Cl)cc(Cl)c2)cc1Cl)S(=O)(=O)c1cccc(C)c1.Cc1cc(OC(C)C(=O)Nc2cc(O)c(NC(=O)c3ccc(Cl)cc3)cc2Cl)ccc1O
InChIInChI=1S/C25H19ClF5N3O5.C25H25N3O5.C24H21Cl3N2O5S.C23H20Cl2N2O5/c1-3-17(36)32-11-4-6-12(7-5-11)39-10(2)24(37)33-14-9-16(35)15(8-13(14)26)34-25(38)18-19(27)21(29)23(31)22(30)20(18)28;1-15(2)24(30)28-21-13-22(29)20(27-25(31)16-5-7-17(26-3)8-6-16)14-23(21)33-19-11-9-18(32-4)10-12-19;1-3-22(35(33,34)17-6-4-5-13(2)7-17)24(32)28-19-12-21(30)20(11-18(19)27)29-23(31)14-8-15(25)10-16(26)9-14;1-12-9-16(7-8-20(12)28)32-13(2)22(30)26-18-11-21(29)19(10-17(18)25)27-23(31)14-3-5-15(24)6-4-14/h4-10,35H,3H2,1-2H3,(H,32,36)(H,33,37)(H,34,38);5-15,29H,3H2,1-2,4H3,(H,27,31)(H,28,30);4-12,22,30H,3H2,1-2H3,(H,28,32)(H,29,31);3-11,13,28-29H,1-2H3,(H,26,30)(H,27,31)
InChIKeyFQTPBNONHMPDSM-UHFFFAOYSA-N
XLogP22.60
TPSA446.47 Ų
H-Bond Donors14
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002050.57
LogP ≤ 522.60
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-hydroxy-3-methylphenoxy)propanoylamino]phenyl]benzamide;N-[5-chloro-2-hydroxy-4-[2-[4-(propanoylamino)phenoxy]propanoylamino]phenyl]-2,3,4,5,6-pentafluorobenzamide;3,5-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;N-[2-hydroxy-5-(4-methoxyphenoxy)-4-(2-methylpropanoylamino)phenyl]-4-(methylideneamino)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-hydroxy-3-methylphenoxy)propanoylamino]phenyl]benzamide;N-[5-chloro-2-hydroxy-4-[2-[4-(propanoylamino)phenoxy]propanoylamino]phenyl]-2,3,4,5,6-pentafluorobenzamide;3,5-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;N-[2-hydroxy-5-(4-methoxyphenoxy)-4-(2-methylpropanoylamino)phenyl]-4-(methylideneamino)benzamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-hydroxy-3-methylphenoxy)propanoylamino]phenyl]benzamide;N-[5-chloro-2-hydroxy-4-[2-[4-(propanoylamino)phenoxy]propanoylamino]phenyl]-2,3,4,5,6-pentafluorobenzamide;3,5-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;N-[2-hydroxy-5-(4-methoxyphenoxy)-4-(2-methylpropanoylamino)phenyl]-4-(methylideneamino)benzamide (CID 90825126) is 4-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-hydroxy-3-methylphenoxy)propanoylamino]phenyl]benzamide;N-[5-chloro-2-hydroxy-4-[2-[4-(propanoylamino)phenoxy]propanoylamino]phenyl]-2,3,4,5,6-pentafluorobenzamide;3,5-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;N-[2-hydroxy-5-(4-methoxyphenoxy)-4-(2-methylpropanoylamino)phenyl]-4-(methylideneamino)benzamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-hydroxy-3-methylphenoxy)propanoylamino]phenyl]benzamide;N-[5-chloro-2-hydroxy-4-[2-[4-(propanoylamino)phenoxy]propanoylamino]phenyl]-2,3,4,5,6-pentafluorobenzamide;3,5-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;N-[2-hydroxy-5-(4-methoxyphenoxy)-4-(2-methylpropanoylamino)phenyl]-4-(methylideneamino)benzamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-hydroxy-3-methylphenoxy)propanoylamino]phenyl]benzamide;N-[5-chloro-2-hydroxy-4-[2-[4-(propanoylamino)phenoxy]propanoylamino]phenyl]-2,3,4,5,6-pentafluorobenzamide;3,5-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;N-[2-hydroxy-5-(4-methoxyphenoxy)-4-(2-methylpropanoylamino)phenyl]-4-(methylideneamino)benzamide is C=Nc1ccc(C(=O)Nc2cc(Oc3ccc(OC)cc3)c(NC(=O)C(C)C)cc2O)cc1.CCC(=O)Nc1ccc(OC(C)C(=O)Nc2cc(O)c(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2Cl)cc1.CCC(C(=O)Nc1cc(O)c(NC(=O)c2cc(Cl)cc(Cl)c2)cc1Cl)S(=O)(=O)c1cccc(C)c1.Cc1cc(OC(C)C(=O)Nc2cc(O)c(NC(=O)c3ccc(Cl)cc3)cc2Cl)ccc1O.
What is the InChIKey of 4-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-hydroxy-3-methylphenoxy)propanoylamino]phenyl]benzamide;N-[5-chloro-2-hydroxy-4-[2-[4-(propanoylamino)phenoxy]propanoylamino]phenyl]-2,3,4,5,6-pentafluorobenzamide;3,5-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;N-[2-hydroxy-5-(4-methoxyphenoxy)-4-(2-methylpropanoylamino)phenyl]-4-(methylideneamino)benzamide?
The InChIKey is FQTPBNONHMPDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF5N3O5.C25H25N3O5.C24H21Cl3N2O5S.C23H20Cl2N2O5/c1-3-17(36)32-11-4-6-12(7-5-11)39-10(2)24(37)33-14-9-16(35)15(8-13(14)26)34-25(38)18-19(27)21(29)23(31)22(30)20(18)28;1-15(2)24(30)28-21-13-22(29)20(27-25(31)16-5-7-17(26-3)8-6-16)14-23(21)33-19-11-9-18(32-4)10-12-19;1-3-22(35(33,34)17-6-4-5-13(2)7-17)24(32)28-19-12-21(30)20(11-18(19)27)29-23(31)14-8-15(25)10-16(26)9-14;1-12-9-16(7-8-20(12)28)32-13(2)22(30)26-18-11-21(29)19(10-17(18)25)27-23(31)14-3-5-15(24)6-4-14/h4-10,35H,3H2,1-2H3,(H,32,36)(H,33,37)(H,34,38);5-15,29H,3H2,1-2,4H3,(H,27,31)(H,28,30);4-12,22,30H,3H2,1-2H3,(H,28,32)(H,29,31);3-11,13,28-29H,1-2H3,(H,26,30)(H,27,31).
What are the key properties of 4-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-hydroxy-3-methylphenoxy)propanoylamino]phenyl]benzamide;N-[5-chloro-2-hydroxy-4-[2-[4-(propanoylamino)phenoxy]propanoylamino]phenyl]-2,3,4,5,6-pentafluorobenzamide;3,5-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;N-[2-hydroxy-5-(4-methoxyphenoxy)-4-(2-methylpropanoylamino)phenyl]-4-(methylideneamino)benzamide?
4-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-hydroxy-3-methylphenoxy)propanoylamino]phenyl]benzamide;N-[5-chloro-2-hydroxy-4-[2-[4-(propanoylamino)phenoxy]propanoylamino]phenyl]-2,3,4,5,6-pentafluorobenzamide;3,5-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;N-[2-hydroxy-5-(4-methoxyphenoxy)-4-(2-methylpropanoylamino)phenyl]-4-(methylideneamino)benzamide has a molecular weight of 2050.57 g/mol, XLogP of 22.60, 29 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-hydroxy-3-methylphenoxy)propanoylamino]phenyl]benzamide;N-[5-chloro-2-hydroxy-4-[2-[4-(propanoylamino)phenoxy]propanoylamino]phenyl]-2,3,4,5,6-pentafluorobenzamide;3,5-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;N-[2-hydroxy-5-(4-methoxyphenoxy)-4-(2-methylpropanoylamino)phenyl]-4-(methylideneamino)benzamide is sourced from PubChem (CID 90825126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).