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-methylpropan-2-ol

C39H46ClFN2O5S — CID 144931829

IUPAC2-[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-methylpropan-2-ol
SMILESC=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.CC(C)(C)O
InChIInChI=1S/C35H36ClFN2O4S.C4H10O/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;1-4(2,3)5/h6-11,14-16,29,40H,1,12-13,17-19H2,2-5H3,(H,41,42);5H,1-3H3/b9-8-,22-7+;
InChIKeyBOPNTKXXQYYGKC-CJPJBPMBSA-N
MW709.32 g/mol
LogP9.03
Rot. Bonds8

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-methylpropan-2-ol

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-methylpropan-2-ol (PubChem CID 144931829) has the molecular formula C39H46ClFN2O5S and a molecular weight of 709.32 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;2-methylpropan-2-ol.

Molecular Properties

Compound Name2-[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-methylpropan-2-ol
PubChem CID144931829
Molecular FormulaC39H46ClFN2O5S
Molecular Weight709.32 g/mol
Exact Mass708.28
IUPAC Name2-[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-methylpropan-2-ol
SMILESC=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.CC(C)(C)O
InChIInChI=1S/C35H36ClFN2O4S.C4H10O/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;1-4(2,3)5/h6-11,14-16,29,40H,1,12-13,17-19H2,2-5H3,(H,41,42);5H,1-3H3/b9-8-,22-7+;
InChIKeyBOPNTKXXQYYGKC-CJPJBPMBSA-N
XLogP9.03
TPSA93.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.32
LogP ≤ 59.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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-methylpropan-2-ol with MolForge

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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;2-methylpropan-2-ol?
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;2-methylpropan-2-ol (CID 144931829) 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;2-methylpropan-2-ol.
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;2-methylpropan-2-ol?
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;2-methylpropan-2-ol 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.CC(C)(C)O.
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;2-methylpropan-2-ol?
The InChIKey is BOPNTKXXQYYGKC-CJPJBPMBSA-N. The full InChI is InChI=1S/C35H36ClFN2O4S.C4H10O/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;1-4(2,3)5/h6-11,14-16,29,40H,1,12-13,17-19H2,2-5H3,(H,41,42);5H,1-3H3/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-methylpropan-2-ol?
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-methylpropan-2-ol has a molecular weight of 709.32 g/mol, XLogP of 9.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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;2-methylpropan-2-ol is sourced from PubChem (CID 144931829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).