ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[(4-oxo-5-propan-2-yloxy-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate

C23H24Cl2N6O6 — CID 155363490

About ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[(4-oxo-5-propan-2-yloxy-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate

ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[(4-oxo-5-propan-2-yloxy-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate (PubChem CID 155363490) has the molecular formula C23H24Cl2N6O6 and a molecular weight of 551.39 g/mol. Its IUPAC name is ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[(4-oxo-5-propan-2-yloxy-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[(4-oxo-5-propan-2-yloxy-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
• PubChem CID: 155363490
• Molecular Formula: C23H24Cl2N6O6
• Molecular Weight: 551.39 g/mol
• Exact Mass: 550.11
• IUPAC Name: ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[(4-oxo-5-propan-2-yloxy-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
• SMILES: CCOC(=O)NC(=O)/C(C#N)=N\Nc1cc(Cl)c(Oc2n[nH]c(=O)c3c2CCCC3OC(C)C)c(Cl)c1
• InChI: InChI=1S/C23H24Cl2N6O6/c1-4-35-23(34)27-20(32)16(10-26)29-28-12-8-14(24)19(15(25)9-12)37-22-13-6-5-7-17(36-11(2)3)18(13)21(33)30-31-22/h8-9,11,17,28H,4-7H2,1-3H3,(H,30,33)(H,27,32,34)/b29-16-
• InChIKey: BLJHUGGMSVFKKY-MWLSYYOVSA-N
• XLogP: 4.24
• TPSA: 167.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.39
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[(4-oxo-5-propan-2-yloxy-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate?

The IUPAC name of ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[(4-oxo-5-propan-2-yloxy-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate (CID 155363490) is ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[(4-oxo-5-propan-2-yloxy-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate.

What is the SMILES notation for ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[(4-oxo-5-propan-2-yloxy-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate?

The canonical SMILES for ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[(4-oxo-5-propan-2-yloxy-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate is CCOC(=O)NC(=O)/C(C#N)=N\Nc1cc(Cl)c(Oc2n[nH]c(=O)c3c2CCCC3OC(C)C)c(Cl)c1.

What is the InChIKey of ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[(4-oxo-5-propan-2-yloxy-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate?

The InChIKey is BLJHUGGMSVFKKY-MWLSYYOVSA-N. The full InChI is InChI=1S/C23H24Cl2N6O6/c1-4-35-23(34)27-20(32)16(10-26)29-28-12-8-14(24)19(15(25)9-12)37-22-13-6-5-7-17(36-11(2)3)18(13)21(33)30-31-22/h8-9,11,17,28H,4-7H2,1-3H3,(H,30,33)(H,27,32,34)/b29-16-.

What are the key properties of ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[(4-oxo-5-propan-2-yloxy-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate?

ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[(4-oxo-5-propan-2-yloxy-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate has a molecular weight of 551.39 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[(4-oxo-5-propan-2-yloxy-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 155363490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).