methyl 5-[(Z)-3-[3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-2,5-dioxo-1-phosphanylimidazolidin-4-yl]prop-1-enyl]thiophene-2-carboxylate

C32H37N2O6PS — CID 59464366

About methyl 5-[(Z)-3-[3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-2,5-dioxo-1-phosphanylimidazolidin-4-yl]prop-1-enyl]thiophene-2-carboxylate

methyl 5-[(Z)-3-[3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-2,5-dioxo-1-phosphanylimidazolidin-4-yl]prop-1-enyl]thiophene-2-carboxylate (PubChem CID 59464366) has the molecular formula C32H37N2O6PS and a molecular weight of 608.70 g/mol. Its IUPAC name is methyl 5-[(Z)-3-[3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-2,5-dioxo-1-phosphanylimidazolidin-4-yl]prop-1-enyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(Z)-3-[3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-2,5-dioxo-1-phosphanylimidazolidin-4-yl]prop-1-enyl]thiophene-2-carboxylate
• PubChem CID: 59464366
• Molecular Formula: C32H37N2O6PS
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.21
• IUPAC Name: methyl 5-[(Z)-3-[3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-2,5-dioxo-1-phosphanylimidazolidin-4-yl]prop-1-enyl]thiophene-2-carboxylate
• SMILES: CCCCCC(OCc1ccc(OC)cc1)c1ccc(N2C(=O)N(P)C(=O)C2C/C=C\c2ccc(C(=O)OC)s2)cc1
• InChI: InChI=1S/C32H37N2O6PS/c1-4-5-6-10-28(40-21-22-11-17-25(38-2)18-12-22)23-13-15-24(16-14-23)33-27(30(35)34(41)32(33)37)9-7-8-26-19-20-29(42-26)31(36)39-3/h7-8,11-20,27-28H,4-6,9-10,21,41H2,1-3H3/b8-7-
• InChIKey: BKWZULCJHXZBQB-FPLPWBNLSA-N
• XLogP: 7.41
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(Z)-3-[3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-2,5-dioxo-1-phosphanylimidazolidin-4-yl]prop-1-enyl]thiophene-2-carboxylate?

The IUPAC name of methyl 5-[(Z)-3-[3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-2,5-dioxo-1-phosphanylimidazolidin-4-yl]prop-1-enyl]thiophene-2-carboxylate (CID 59464366) is methyl 5-[(Z)-3-[3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-2,5-dioxo-1-phosphanylimidazolidin-4-yl]prop-1-enyl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[(Z)-3-[3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-2,5-dioxo-1-phosphanylimidazolidin-4-yl]prop-1-enyl]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-[(Z)-3-[3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-2,5-dioxo-1-phosphanylimidazolidin-4-yl]prop-1-enyl]thiophene-2-carboxylate is CCCCCC(OCc1ccc(OC)cc1)c1ccc(N2C(=O)N(P)C(=O)C2C/C=C\c2ccc(C(=O)OC)s2)cc1.

What is the InChIKey of methyl 5-[(Z)-3-[3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-2,5-dioxo-1-phosphanylimidazolidin-4-yl]prop-1-enyl]thiophene-2-carboxylate?

The InChIKey is BKWZULCJHXZBQB-FPLPWBNLSA-N. The full InChI is InChI=1S/C32H37N2O6PS/c1-4-5-6-10-28(40-21-22-11-17-25(38-2)18-12-22)23-13-15-24(16-14-23)33-27(30(35)34(41)32(33)37)9-7-8-26-19-20-29(42-26)31(36)39-3/h7-8,11-20,27-28H,4-6,9-10,21,41H2,1-3H3/b8-7-.

What are the key properties of methyl 5-[(Z)-3-[3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-2,5-dioxo-1-phosphanylimidazolidin-4-yl]prop-1-enyl]thiophene-2-carboxylate?

methyl 5-[(Z)-3-[3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-2,5-dioxo-1-phosphanylimidazolidin-4-yl]prop-1-enyl]thiophene-2-carboxylate has a molecular weight of 608.70 g/mol, XLogP of 7.41, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(Z)-3-[3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-2,5-dioxo-1-phosphanylimidazolidin-4-yl]prop-1-enyl]thiophene-2-carboxylate is sourced from PubChem (CID 59464366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).