(E)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one

C35H38N2O7 — CID 175736036

About (E)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one

(E)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one (PubChem CID 175736036) has the molecular formula C35H38N2O7 and a molecular weight of 598.70 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
• PubChem CID: 175736036
• Molecular Formula: C35H38N2O7
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.27
• IUPAC Name: (E)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
• SMILES: CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(OCc3ccccc3)c3[nH]c(=O)ccc13)C2.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C31H34N2O3.C4H4O4/c1-3-21-14-23-16-25(17-24(23)15-22(21)4-2)32-18-28(34)26-10-12-29(31-27(26)11-13-30(35)33-31)36-19-20-8-6-5-7-9-20;5-3(6)1-2-4(7)8/h5-15,25,28,32,34H,3-4,16-19H2,1-2H3,(H,33,35);1-2H,(H,5,6)(H,7,8)/b;2-1+/t28-;/m0./s1
• InChIKey: VZEXAXKHQLUKQT-NQTKYQIASA-N
• XLogP: 4.73
• TPSA: 148.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?

The IUPAC name of (E)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one (CID 175736036) is (E)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one.

What is the SMILES notation for (E)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?

The canonical SMILES for (E)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one is CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(OCc3ccccc3)c3[nH]c(=O)ccc13)C2.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?

The InChIKey is VZEXAXKHQLUKQT-NQTKYQIASA-N. The full InChI is InChI=1S/C31H34N2O3.C4H4O4/c1-3-21-14-23-16-25(17-24(23)15-22(21)4-2)32-18-28(34)26-10-12-29(31-27(26)11-13-30(35)33-31)36-19-20-8-6-5-7-9-20;5-3(6)1-2-4(7)8/h5-15,25,28,32,34H,3-4,16-19H2,1-2H3,(H,33,35);1-2H,(H,5,6)(H,7,8)/b;2-1+/t28-;/m0./s1.

What are the key properties of (E)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?

(E)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one has a molecular weight of 598.70 g/mol, XLogP of 4.73, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one is sourced from PubChem (CID 175736036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).