2-(8-chloro-17-fluoro-4,5,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid

C33H35ClFN3O5 — CID 126591904

About 2-(8-chloro-17-fluoro-4,5,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid

2-(8-chloro-17-fluoro-4,5,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid (PubChem CID 126591904) has the molecular formula C33H35ClFN3O5 and a molecular weight of 608.11 g/mol. Its IUPAC name is 2-(8-chloro-17-fluoro-4,5,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid.

Molecular Properties

• Compound Name: 2-(8-chloro-17-fluoro-4,5,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid
• PubChem CID: 126591904
• Molecular Formula: C33H35ClFN3O5
• Molecular Weight: 608.11 g/mol
• Exact Mass: 607.22
• IUPAC Name: 2-(8-chloro-17-fluoro-4,5,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid
• SMILES: Cc1c(CC(=O)O)c2n3c(Cl)c(nc3c1C)-c1cccc(c1)-c1cc(F)ccc1OCCOCCOC1(C)CCN2CC1
• InChI: InChI=1S/C33H35ClFN3O5/c1-20-21(2)31-36-29-23-6-4-5-22(17-23)26-18-24(35)7-8-27(26)42-15-13-41-14-16-43-33(3)9-11-37(12-10-33)32(38(31)30(29)34)25(20)19-28(39)40/h4-8,17-18H,9-16,19H2,1-3H3,(H,39,40)
• InChIKey: PDUSIKQYZDMSJZ-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 85.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.11
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'crown_ether', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-17-fluoro-4,5,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid?

The IUPAC name of 2-(8-chloro-17-fluoro-4,5,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid (CID 126591904) is 2-(8-chloro-17-fluoro-4,5,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid.

What is the SMILES notation for 2-(8-chloro-17-fluoro-4,5,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid?

The canonical SMILES for 2-(8-chloro-17-fluoro-4,5,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid is Cc1c(CC(=O)O)c2n3c(Cl)c(nc3c1C)-c1cccc(c1)-c1cc(F)ccc1OCCOCCOC1(C)CCN2CC1.

What is the InChIKey of 2-(8-chloro-17-fluoro-4,5,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid?

The InChIKey is PDUSIKQYZDMSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClFN3O5/c1-20-21(2)31-36-29-23-6-4-5-22(17-23)26-18-24(35)7-8-27(26)42-15-13-41-14-16-43-33(3)9-11-37(12-10-33)32(38(31)30(29)34)25(20)19-28(39)40/h4-8,17-18H,9-16,19H2,1-3H3,(H,39,40).

What are the key properties of 2-(8-chloro-17-fluoro-4,5,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid?

2-(8-chloro-17-fluoro-4,5,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid has a molecular weight of 608.11 g/mol, XLogP of 6.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-chloro-17-fluoro-4,5,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)acetic acid is sourced from PubChem (CID 126591904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).