(E)-but-2-enedioic acid;2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate

C29H30ClN3O9 — CID 118035322

About (E)-but-2-enedioic acid;2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate

(E)-but-2-enedioic acid;2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate (PubChem CID 118035322) has the molecular formula C29H30ClN3O9 and a molecular weight of 600.02 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
• PubChem CID: 118035322
• Molecular Formula: C29H30ClN3O9
• Molecular Weight: 600.02 g/mol
• Exact Mass: 599.17
• IUPAC Name: (E)-but-2-enedioic acid;2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
• SMILES: O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)OCCN1CCOCC1)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C25H26ClN3O5.C4H4O4/c26-19-7-5-17(6-8-19)24(31)28-22(25(32)34-14-11-29-9-12-33-13-10-29)15-18-16-23(30)27-21-4-2-1-3-20(18)21;5-3(6)1-2-4(7)8/h1-8,16,22H,9-15H2,(H,27,30)(H,28,31);1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: TXWREKCWZLGVFY-WLHGVMLRSA-N
• XLogP: 2.11
• TPSA: 175.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.02
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate?

The IUPAC name of (E)-but-2-enedioic acid;2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate (CID 118035322) is (E)-but-2-enedioic acid;2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate.

What is the SMILES notation for (E)-but-2-enedioic acid;2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate?

The canonical SMILES for (E)-but-2-enedioic acid;2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate is O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)OCCN1CCOCC1)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate?

The InChIKey is TXWREKCWZLGVFY-WLHGVMLRSA-N. The full InChI is InChI=1S/C25H26ClN3O5.C4H4O4/c26-19-7-5-17(6-8-19)24(31)28-22(25(32)34-14-11-29-9-12-33-13-10-29)15-18-16-23(30)27-21-4-2-1-3-20(18)21;5-3(6)1-2-4(7)8/h1-8,16,22H,9-15H2,(H,27,30)(H,28,31);1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate?

(E)-but-2-enedioic acid;2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate has a molecular weight of 600.02 g/mol, XLogP of 2.11, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;2-morpholin-4-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate is sourced from PubChem (CID 118035322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).