2,5-dichloro-3-formyl-4-[14-hydroxy-8,8,10,18,20,20-hexamethyl-7-(2,2,2-trifluoroacetyl)-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaen-14-yl]benzoic acid

C38H33Cl2F3N2O6 — CID 154956207

About 2,5-dichloro-3-formyl-4-[14-hydroxy-8,8,10,18,20,20-hexamethyl-7-(2,2,2-trifluoroacetyl)-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaen-14-yl]benzoic acid

2,5-dichloro-3-formyl-4-[14-hydroxy-8,8,10,18,20,20-hexamethyl-7-(2,2,2-trifluoroacetyl)-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaen-14-yl]benzoic acid (PubChem CID 154956207) has the molecular formula C38H33Cl2F3N2O6 and a molecular weight of 741.59 g/mol. Its IUPAC name is 2,5-dichloro-3-formyl-4-[14-hydroxy-8,8,10,18,20,20-hexamethyl-7-(2,2,2-trifluoroacetyl)-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaen-14-yl]benzoic acid.

Molecular Properties

• Compound Name: 2,5-dichloro-3-formyl-4-[14-hydroxy-8,8,10,18,20,20-hexamethyl-7-(2,2,2-trifluoroacetyl)-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaen-14-yl]benzoic acid
• PubChem CID: 154956207
• Molecular Formula: C38H33Cl2F3N2O6
• Molecular Weight: 741.59 g/mol
• Exact Mass: 740.17
• IUPAC Name: 2,5-dichloro-3-formyl-4-[14-hydroxy-8,8,10,18,20,20-hexamethyl-7-(2,2,2-trifluoroacetyl)-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaen-14-yl]benzoic acid
• SMILES: CC1=CC(C)(C)N(C(=O)C(F)(F)F)c2cc3c(cc21)C(O)(c1c(Cl)cc(C(=O)O)c(Cl)c1C=O)c1cc2c4c(c1O3)CCCN4C(C)(C)C=C2C
• InChI: InChI=1S/C38H33Cl2F3N2O6/c1-17-15-36(5,6)45(34(49)38(41,42)43)27-13-28-24(10-20(17)27)37(50,29-23(16-46)30(40)22(33(47)48)12-26(29)39)25-11-21-18(2)14-35(3,4)44-9-7-8-19(31(21)44)32(25)51-28/h10-16,50H,7-9H2,1-6H3,(H,47,48)
• InChIKey: NYVVGPXISIYEKG-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.59
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-formyl-4-[14-hydroxy-8,8,10,18,20,20-hexamethyl-7-(2,2,2-trifluoroacetyl)-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaen-14-yl]benzoic acid?

The IUPAC name of 2,5-dichloro-3-formyl-4-[14-hydroxy-8,8,10,18,20,20-hexamethyl-7-(2,2,2-trifluoroacetyl)-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaen-14-yl]benzoic acid (CID 154956207) is 2,5-dichloro-3-formyl-4-[14-hydroxy-8,8,10,18,20,20-hexamethyl-7-(2,2,2-trifluoroacetyl)-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaen-14-yl]benzoic acid.

What is the SMILES notation for 2,5-dichloro-3-formyl-4-[14-hydroxy-8,8,10,18,20,20-hexamethyl-7-(2,2,2-trifluoroacetyl)-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaen-14-yl]benzoic acid?

The canonical SMILES for 2,5-dichloro-3-formyl-4-[14-hydroxy-8,8,10,18,20,20-hexamethyl-7-(2,2,2-trifluoroacetyl)-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaen-14-yl]benzoic acid is CC1=CC(C)(C)N(C(=O)C(F)(F)F)c2cc3c(cc21)C(O)(c1c(Cl)cc(C(=O)O)c(Cl)c1C=O)c1cc2c4c(c1O3)CCCN4C(C)(C)C=C2C.

What is the InChIKey of 2,5-dichloro-3-formyl-4-[14-hydroxy-8,8,10,18,20,20-hexamethyl-7-(2,2,2-trifluoroacetyl)-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaen-14-yl]benzoic acid?

The InChIKey is NYVVGPXISIYEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33Cl2F3N2O6/c1-17-15-36(5,6)45(34(49)38(41,42)43)27-13-28-24(10-20(17)27)37(50,29-23(16-46)30(40)22(33(47)48)12-26(29)39)25-11-21-18(2)14-35(3,4)44-9-7-8-19(31(21)44)32(25)51-28/h10-16,50H,7-9H2,1-6H3,(H,47,48).

What are the key properties of 2,5-dichloro-3-formyl-4-[14-hydroxy-8,8,10,18,20,20-hexamethyl-7-(2,2,2-trifluoroacetyl)-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaen-14-yl]benzoic acid?

2,5-dichloro-3-formyl-4-[14-hydroxy-8,8,10,18,20,20-hexamethyl-7-(2,2,2-trifluoroacetyl)-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaen-14-yl]benzoic acid has a molecular weight of 741.59 g/mol, XLogP of 8.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-3-formyl-4-[14-hydroxy-8,8,10,18,20,20-hexamethyl-7-(2,2,2-trifluoroacetyl)-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaen-14-yl]benzoic acid is sourced from PubChem (CID 154956207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).