(3Z)-3-[[[2-ethyl-5-[4-(4-fluorophenyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide

C33H39FN2O3 — CID 144747303

About (3Z)-3-[[[2-ethyl-5-[4-(4-fluorophenyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide

(3Z)-3-[[[2-ethyl-5-[4-(4-fluorophenyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747303) has the molecular formula C33H39FN2O3 and a molecular weight of 530.68 g/mol. Its IUPAC name is (3Z)-3-[[[2-ethyl-5-[4-(4-fluorophenyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: (3Z)-3-[[[2-ethyl-5-[4-(4-fluorophenyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 144747303
• Molecular Formula: C33H39FN2O3
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.29
• IUPAC Name: (3Z)-3-[[[2-ethyl-5-[4-(4-fluorophenyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
• SMILES: C=c1cc(C)c(C(=O)NCCOC)c/c1=C/N(C)CC(CC)CCC(=O)c1ccc(-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C33H39FN2O3/c1-6-25(7-16-32(37)28-10-8-26(9-11-28)27-12-14-30(34)15-13-27)21-36(4)22-29-20-31(24(3)19-23(29)2)33(38)35-17-18-39-5/h8-15,19-20,22,25H,2,6-7,16-18,21H2,1,3-5H3,(H,35,38)/b29-22-
• InChIKey: WVNBIANOWRZVKP-IADYIPOJSA-N
• XLogP: 4.95
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[[2-ethyl-5-[4-(4-fluorophenyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?

The IUPAC name of (3Z)-3-[[[2-ethyl-5-[4-(4-fluorophenyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide (CID 144747303) is (3Z)-3-[[[2-ethyl-5-[4-(4-fluorophenyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide.

What is the SMILES notation for (3Z)-3-[[[2-ethyl-5-[4-(4-fluorophenyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?

The canonical SMILES for (3Z)-3-[[[2-ethyl-5-[4-(4-fluorophenyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide is C=c1cc(C)c(C(=O)NCCOC)c/c1=C/N(C)CC(CC)CCC(=O)c1ccc(-c2ccc(F)cc2)cc1.

What is the InChIKey of (3Z)-3-[[[2-ethyl-5-[4-(4-fluorophenyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?

The InChIKey is WVNBIANOWRZVKP-IADYIPOJSA-N. The full InChI is InChI=1S/C33H39FN2O3/c1-6-25(7-16-32(37)28-10-8-26(9-11-28)27-12-14-30(34)15-13-27)21-36(4)22-29-20-31(24(3)19-23(29)2)33(38)35-17-18-39-5/h8-15,19-20,22,25H,2,6-7,16-18,21H2,1,3-5H3,(H,35,38)/b29-22-.

What are the key properties of (3Z)-3-[[[2-ethyl-5-[4-(4-fluorophenyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?

(3Z)-3-[[[2-ethyl-5-[4-(4-fluorophenyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide has a molecular weight of 530.68 g/mol, XLogP of 4.95, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[[2-ethyl-5-[4-(4-fluorophenyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-6-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).