dodecyl 4-chloro-3-[[2-(3-ethoxy-6,7-diisocyano-4-oxoquinazolin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate

C44H52ClN7O6 — CID 59701970

About dodecyl 4-chloro-3-[[2-(3-ethoxy-6,7-diisocyano-4-oxoquinazolin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate

dodecyl 4-chloro-3-[[2-(3-ethoxy-6,7-diisocyano-4-oxoquinazolin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate (PubChem CID 59701970) has the molecular formula C44H52ClN7O6 and a molecular weight of 810.40 g/mol. Its IUPAC name is dodecyl 4-chloro-3-[[2-(3-ethoxy-6,7-diisocyano-4-oxoquinazolin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate.

Molecular Properties

• Compound Name: dodecyl 4-chloro-3-[[2-(3-ethoxy-6,7-diisocyano-4-oxoquinazolin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate
• PubChem CID: 59701970
• Molecular Formula: C44H52ClN7O6
• Molecular Weight: 810.40 g/mol
• Exact Mass: 809.37
• IUPAC Name: dodecyl 4-chloro-3-[[2-(3-ethoxy-6,7-diisocyano-4-oxoquinazolin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate
• SMILES: [C-]#[N+]c1cc2nc(/C(=N/c3ccc(N(CC)CCO)cc3C)C(=O)Nc3cc(C(=O)OCCCCCCCCCCCC)ccc3Cl)n(OCC)c(=O)c2cc1[N+]#[C-]
• InChI: InChI=1S/C44H52ClN7O6/c1-7-10-11-12-13-14-15-16-17-18-25-57-44(56)31-19-21-34(45)37(27-31)50-42(54)40(48-35-22-20-32(26-30(35)4)51(8-2)23-24-53)41-49-36-29-39(47-6)38(46-5)28-33(36)43(55)52(41)58-9-3/h19-22,26-29,53H,7-18,23-25H2,1-4H3,(H,50,54)/b48-40-
• InChIKey: PRFQGBAKOYOJOE-XXBDBSAUSA-N
• XLogP: 9.56
• TPSA: 144.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.40
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dodecyl 4-chloro-3-[[2-(3-ethoxy-6,7-diisocyano-4-oxoquinazolin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate?

The IUPAC name of dodecyl 4-chloro-3-[[2-(3-ethoxy-6,7-diisocyano-4-oxoquinazolin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate (CID 59701970) is dodecyl 4-chloro-3-[[2-(3-ethoxy-6,7-diisocyano-4-oxoquinazolin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate.

What is the SMILES notation for dodecyl 4-chloro-3-[[2-(3-ethoxy-6,7-diisocyano-4-oxoquinazolin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate?

The canonical SMILES for dodecyl 4-chloro-3-[[2-(3-ethoxy-6,7-diisocyano-4-oxoquinazolin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate is [C-]#[N+]c1cc2nc(/C(=N/c3ccc(N(CC)CCO)cc3C)C(=O)Nc3cc(C(=O)OCCCCCCCCCCCC)ccc3Cl)n(OCC)c(=O)c2cc1[N+]#[C-].

What is the InChIKey of dodecyl 4-chloro-3-[[2-(3-ethoxy-6,7-diisocyano-4-oxoquinazolin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate?

The InChIKey is PRFQGBAKOYOJOE-XXBDBSAUSA-N. The full InChI is InChI=1S/C44H52ClN7O6/c1-7-10-11-12-13-14-15-16-17-18-25-57-44(56)31-19-21-34(45)37(27-31)50-42(54)40(48-35-22-20-32(26-30(35)4)51(8-2)23-24-53)41-49-36-29-39(47-6)38(46-5)28-33(36)43(55)52(41)58-9-3/h19-22,26-29,53H,7-18,23-25H2,1-4H3,(H,50,54)/b48-40-.

What are the key properties of dodecyl 4-chloro-3-[[2-(3-ethoxy-6,7-diisocyano-4-oxoquinazolin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate?

dodecyl 4-chloro-3-[[2-(3-ethoxy-6,7-diisocyano-4-oxoquinazolin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate has a molecular weight of 810.40 g/mol, XLogP of 9.56, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl 4-chloro-3-[[2-(3-ethoxy-6,7-diisocyano-4-oxoquinazolin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate is sourced from PubChem (CID 59701970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).