2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-8-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]morpholin-4-yl]-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid

C35H36ClFN2O4S — CID 144931830

About 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-8-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]morpholin-4-yl]-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid

2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-8-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]morpholin-4-yl]-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid (PubChem CID 144931830) has the molecular formula C35H36ClFN2O4S and a molecular weight of 635.20 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-8-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]morpholin-4-yl]-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-8-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]morpholin-4-yl]-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
• PubChem CID: 144931830
• Molecular Formula: C35H36ClFN2O4S
• Molecular Weight: 635.20 g/mol
• Exact Mass: 634.21
• IUPAC Name: 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-8-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]morpholin-4-yl]-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
• SMILES: C=C/C=C\C(=C/C)C1COCCN1c1cc(F)c2c(c1)CN(SC)c1c(C)c(CC(=O)O)c(-c3ccc(Cl)cc3O)c(C)c1-2
• InChI: InChI=1S/C35H36ClFN2O4S/c1-6-8-9-22(7-2)29-19-43-13-12-38(29)25-14-23-18-39(44-5)35-20(3)27(17-31(41)42)32(26-11-10-24(36)15-30(26)40)21(4)33(35)34(23)28(37)16-25/h6-11,14-16,29,40H,1,12-13,17-19H2,2-5H3,(H,41,42)/b9-8-,22-7+
• InChIKey: SZJMWMOPFNTFSX-XOIXIRKSSA-N
• XLogP: 8.25
• TPSA: 73.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.20
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-8-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]morpholin-4-yl]-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?

The IUPAC name of 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-8-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]morpholin-4-yl]-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid (CID 144931830) is 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-8-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]morpholin-4-yl]-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid.

What is the SMILES notation for 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-8-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]morpholin-4-yl]-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?

The canonical SMILES for 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-8-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]morpholin-4-yl]-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid is C=C/C=C\C(=C/C)C1COCCN1c1cc(F)c2c(c1)CN(SC)c1c(C)c(CC(=O)O)c(-c3ccc(Cl)cc3O)c(C)c1-2.

What is the InChIKey of 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-8-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]morpholin-4-yl]-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?

The InChIKey is SZJMWMOPFNTFSX-XOIXIRKSSA-N. The full InChI is InChI=1S/C35H36ClFN2O4S/c1-6-8-9-22(7-2)29-19-43-13-12-38(29)25-14-23-18-39(44-5)35-20(3)27(17-31(41)42)32(26-11-10-24(36)15-30(26)40)21(4)33(35)34(23)28(37)16-25/h6-11,14-16,29,40H,1,12-13,17-19H2,2-5H3,(H,41,42)/b9-8-,22-7+.

What are the key properties of 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-8-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]morpholin-4-yl]-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?

2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-8-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]morpholin-4-yl]-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid has a molecular weight of 635.20 g/mol, XLogP of 8.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chloro-2-hydroxyphenyl)-10-fluoro-8-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]morpholin-4-yl]-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid is sourced from PubChem (CID 144931830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).