(11R,14Z)-14-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C36H28Cl2N2O4S — CID 124597037

About (11R,14Z)-14-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11R,14Z)-14-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 124597037) has the molecular formula C36H28Cl2N2O4S and a molecular weight of 655.60 g/mol. Its IUPAC name is (11R,14Z)-14-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

• Compound Name: (11R,14Z)-14-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 124597037
• Molecular Formula: C36H28Cl2N2O4S
• Molecular Weight: 655.60 g/mol
• Exact Mass: 654.11
• IUPAC Name: (11R,14Z)-14-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C36H28Cl2N2O4S/c1-42-29-10-6-5-9-26(29)34-27-15-13-22-7-3-4-8-25(22)33(27)39-36-40(34)35(41)32(45-36)18-21-11-16-30(31(17-21)43-2)44-20-23-12-14-24(37)19-28(23)38/h3-12,14,16-19,34H,13,15,20H2,1-2H3/b32-18-/t34-/m0/s1
• InChIKey: PIYSEXRLANVGTM-VGEDDRPUSA-N
• XLogP: 7.22
• TPSA: 62.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.60
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11R,14Z)-14-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The IUPAC name of (11R,14Z)-14-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124597037) is (11R,14Z)-14-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

What is the SMILES notation for (11R,14Z)-14-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The canonical SMILES for (11R,14Z)-14-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)ccc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (11R,14Z)-14-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The InChIKey is PIYSEXRLANVGTM-VGEDDRPUSA-N. The full InChI is InChI=1S/C36H28Cl2N2O4S/c1-42-29-10-6-5-9-26(29)34-27-15-13-22-7-3-4-8-25(22)33(27)39-36-40(34)35(41)32(45-36)18-21-11-16-30(31(17-21)43-2)44-20-23-12-14-24(37)19-28(23)38/h3-12,14,16-19,34H,13,15,20H2,1-2H3/b32-18-/t34-/m0/s1.

What are the key properties of (11R,14Z)-14-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

(11R,14Z)-14-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 655.60 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,14Z)-14-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 124597037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).