2-[(E)-1-[7-formyloxy-2,2,4-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3,4-dihydroquinolin-6-yl]prop-1-en-2-yl]-1,3-benzoxazole-5-carboxylic acid

C32H38N2O7 — CID 142382125

About 2-[(E)-1-[7-formyloxy-2,2,4-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3,4-dihydroquinolin-6-yl]prop-1-en-2-yl]-1,3-benzoxazole-5-carboxylic acid

2-[(E)-1-[7-formyloxy-2,2,4-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3,4-dihydroquinolin-6-yl]prop-1-en-2-yl]-1,3-benzoxazole-5-carboxylic acid (PubChem CID 142382125) has the molecular formula C32H38N2O7 and a molecular weight of 562.66 g/mol. Its IUPAC name is 2-[(E)-1-[7-formyloxy-2,2,4-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3,4-dihydroquinolin-6-yl]prop-1-en-2-yl]-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(E)-1-[7-formyloxy-2,2,4-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3,4-dihydroquinolin-6-yl]prop-1-en-2-yl]-1,3-benzoxazole-5-carboxylic acid
• PubChem CID: 142382125
• Molecular Formula: C32H38N2O7
• Molecular Weight: 562.66 g/mol
• Exact Mass: 562.27
• IUPAC Name: 2-[(E)-1-[7-formyloxy-2,2,4-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3,4-dihydroquinolin-6-yl]prop-1-en-2-yl]-1,3-benzoxazole-5-carboxylic acid
• SMILES: C/C(=C\c1cc2c(cc1OC=O)N(CCCC(=O)OC(C)(C)C)C(C)(C)CC2C)c1nc2cc(C(=O)O)ccc2o1
• InChI: InChI=1S/C32H38N2O7/c1-19(29-33-24-15-21(30(37)38)10-11-26(24)40-29)13-22-14-23-20(2)17-32(6,7)34(25(23)16-27(22)39-18-35)12-8-9-28(36)41-31(3,4)5/h10-11,13-16,18,20H,8-9,12,17H2,1-7H3,(H,37,38)/b19-13+
• InChIKey: PMOIODDBSJMZAM-CPNJWEJPSA-N
• XLogP: 6.84
• TPSA: 119.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[7-formyloxy-2,2,4-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3,4-dihydroquinolin-6-yl]prop-1-en-2-yl]-1,3-benzoxazole-5-carboxylic acid?

The IUPAC name of 2-[(E)-1-[7-formyloxy-2,2,4-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3,4-dihydroquinolin-6-yl]prop-1-en-2-yl]-1,3-benzoxazole-5-carboxylic acid (CID 142382125) is 2-[(E)-1-[7-formyloxy-2,2,4-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3,4-dihydroquinolin-6-yl]prop-1-en-2-yl]-1,3-benzoxazole-5-carboxylic acid.

What is the SMILES notation for 2-[(E)-1-[7-formyloxy-2,2,4-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3,4-dihydroquinolin-6-yl]prop-1-en-2-yl]-1,3-benzoxazole-5-carboxylic acid?

The canonical SMILES for 2-[(E)-1-[7-formyloxy-2,2,4-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3,4-dihydroquinolin-6-yl]prop-1-en-2-yl]-1,3-benzoxazole-5-carboxylic acid is C/C(=C\c1cc2c(cc1OC=O)N(CCCC(=O)OC(C)(C)C)C(C)(C)CC2C)c1nc2cc(C(=O)O)ccc2o1.

What is the InChIKey of 2-[(E)-1-[7-formyloxy-2,2,4-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3,4-dihydroquinolin-6-yl]prop-1-en-2-yl]-1,3-benzoxazole-5-carboxylic acid?

The InChIKey is PMOIODDBSJMZAM-CPNJWEJPSA-N. The full InChI is InChI=1S/C32H38N2O7/c1-19(29-33-24-15-21(30(37)38)10-11-26(24)40-29)13-22-14-23-20(2)17-32(6,7)34(25(23)16-27(22)39-18-35)12-8-9-28(36)41-31(3,4)5/h10-11,13-16,18,20H,8-9,12,17H2,1-7H3,(H,37,38)/b19-13+.

What are the key properties of 2-[(E)-1-[7-formyloxy-2,2,4-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3,4-dihydroquinolin-6-yl]prop-1-en-2-yl]-1,3-benzoxazole-5-carboxylic acid?

2-[(E)-1-[7-formyloxy-2,2,4-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3,4-dihydroquinolin-6-yl]prop-1-en-2-yl]-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 562.66 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-1-[7-formyloxy-2,2,4-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3,4-dihydroquinolin-6-yl]prop-1-en-2-yl]-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 142382125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).