ethyl 2,5-bis[(9-ethylcarbazol-3-yl)-methylamino]-4-(3-oxoprop-2-enoyl)benzoate

C42H38N4O4 — CID 90790488

About ethyl 2,5-bis[(9-ethylcarbazol-3-yl)-methylamino]-4-(3-oxoprop-2-enoyl)benzoate

ethyl 2,5-bis[(9-ethylcarbazol-3-yl)-methylamino]-4-(3-oxoprop-2-enoyl)benzoate (PubChem CID 90790488) has the molecular formula C42H38N4O4 and a molecular weight of 662.79 g/mol. Its IUPAC name is ethyl 2,5-bis[(9-ethylcarbazol-3-yl)-methylamino]-4-(3-oxoprop-2-enoyl)benzoate.

Molecular Properties

• Compound Name: ethyl 2,5-bis[(9-ethylcarbazol-3-yl)-methylamino]-4-(3-oxoprop-2-enoyl)benzoate
• PubChem CID: 90790488
• Molecular Formula: C42H38N4O4
• Molecular Weight: 662.79 g/mol
• Exact Mass: 662.29
• IUPAC Name: ethyl 2,5-bis[(9-ethylcarbazol-3-yl)-methylamino]-4-(3-oxoprop-2-enoyl)benzoate
• SMILES: CCOC(=O)c1cc(N(C)c2ccc3c(c2)c2ccccc2n3CC)c(C(=O)C=C=O)cc1N(C)c1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C42H38N4O4/c1-6-45-35-15-11-9-13-29(35)31-23-27(17-19-37(31)45)43(4)39-26-34(42(49)50-8-3)40(25-33(39)41(48)21-22-47)44(5)28-18-20-38-32(24-28)30-14-10-12-16-36(30)46(38)7-2/h9-21,23-26H,6-8H2,1-5H3
• InChIKey: XQAUSVPDIIRUEI-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 76.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.79
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-bis[(9-ethylcarbazol-3-yl)-methylamino]-4-(3-oxoprop-2-enoyl)benzoate?

The IUPAC name of ethyl 2,5-bis[(9-ethylcarbazol-3-yl)-methylamino]-4-(3-oxoprop-2-enoyl)benzoate (CID 90790488) is ethyl 2,5-bis[(9-ethylcarbazol-3-yl)-methylamino]-4-(3-oxoprop-2-enoyl)benzoate.

What is the SMILES notation for ethyl 2,5-bis[(9-ethylcarbazol-3-yl)-methylamino]-4-(3-oxoprop-2-enoyl)benzoate?

The canonical SMILES for ethyl 2,5-bis[(9-ethylcarbazol-3-yl)-methylamino]-4-(3-oxoprop-2-enoyl)benzoate is CCOC(=O)c1cc(N(C)c2ccc3c(c2)c2ccccc2n3CC)c(C(=O)C=C=O)cc1N(C)c1ccc2c(c1)c1ccccc1n2CC.

What is the InChIKey of ethyl 2,5-bis[(9-ethylcarbazol-3-yl)-methylamino]-4-(3-oxoprop-2-enoyl)benzoate?

The InChIKey is XQAUSVPDIIRUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N4O4/c1-6-45-35-15-11-9-13-29(35)31-23-27(17-19-37(31)45)43(4)39-26-34(42(49)50-8-3)40(25-33(39)41(48)21-22-47)44(5)28-18-20-38-32(24-28)30-14-10-12-16-36(30)46(38)7-2/h9-21,23-26H,6-8H2,1-5H3.

What are the key properties of ethyl 2,5-bis[(9-ethylcarbazol-3-yl)-methylamino]-4-(3-oxoprop-2-enoyl)benzoate?

ethyl 2,5-bis[(9-ethylcarbazol-3-yl)-methylamino]-4-(3-oxoprop-2-enoyl)benzoate has a molecular weight of 662.79 g/mol, XLogP of 9.23, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2,5-bis[(9-ethylcarbazol-3-yl)-methylamino]-4-(3-oxoprop-2-enoyl)benzoate is sourced from PubChem (CID 90790488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).