4-hydroxybenzaldehyde;methyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-prop-2-ynoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate;4-prop-2-ynoxybenzaldehyde

C41H41NO8 — CID 157417368

About 4-hydroxybenzaldehyde;methyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-prop-2-ynoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate;4-prop-2-ynoxybenzaldehyde

4-hydroxybenzaldehyde;methyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-prop-2-ynoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate;4-prop-2-ynoxybenzaldehyde (PubChem CID 157417368) has the molecular formula C41H41NO8 and a molecular weight of 675.78 g/mol. Its IUPAC name is 4-hydroxybenzaldehyde;methyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-prop-2-ynoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate;4-prop-2-ynoxybenzaldehyde.

Molecular Properties

• Compound Name: 4-hydroxybenzaldehyde;methyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-prop-2-ynoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate;4-prop-2-ynoxybenzaldehyde
• PubChem CID: 157417368
• Molecular Formula: C41H41NO8
• Molecular Weight: 675.78 g/mol
• Exact Mass: 675.28
• IUPAC Name: 4-hydroxybenzaldehyde;methyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-prop-2-ynoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate;4-prop-2-ynoxybenzaldehyde
• SMILES: C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC(CC)=C2C(=O)OC)cc1.C#CCOc1ccc(C=O)cc1.O=Cc1ccc(O)cc1
• InChI: InChI=1S/C24H27NO4.C10H8O2.C7H6O2/c1-6-12-29-16-10-8-15(9-11-16)20-21-18(13-24(3,4)14-19(21)26)25-17(7-2)22(20)23(27)28-5;1-2-7-12-10-5-3-9(8-11)4-6-10;8-5-6-1-3-7(9)4-2-6/h1,8-11,20,25H,7,12-14H2,2-5H3;1,3-6,8H,7H2;1-5,9H
• InChIKey: BOZVYGVASMPCTH-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 128.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.78
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybenzaldehyde;methyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-prop-2-ynoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate;4-prop-2-ynoxybenzaldehyde?

The IUPAC name of 4-hydroxybenzaldehyde;methyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-prop-2-ynoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate;4-prop-2-ynoxybenzaldehyde (CID 157417368) is 4-hydroxybenzaldehyde;methyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-prop-2-ynoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate;4-prop-2-ynoxybenzaldehyde.

What is the SMILES notation for 4-hydroxybenzaldehyde;methyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-prop-2-ynoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate;4-prop-2-ynoxybenzaldehyde?

The canonical SMILES for 4-hydroxybenzaldehyde;methyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-prop-2-ynoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate;4-prop-2-ynoxybenzaldehyde is C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC(CC)=C2C(=O)OC)cc1.C#CCOc1ccc(C=O)cc1.O=Cc1ccc(O)cc1.

What is the InChIKey of 4-hydroxybenzaldehyde;methyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-prop-2-ynoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate;4-prop-2-ynoxybenzaldehyde?

The InChIKey is BOZVYGVASMPCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4.C10H8O2.C7H6O2/c1-6-12-29-16-10-8-15(9-11-16)20-21-18(13-24(3,4)14-19(21)26)25-17(7-2)22(20)23(27)28-5;1-2-7-12-10-5-3-9(8-11)4-6-10;8-5-6-1-3-7(9)4-2-6/h1,8-11,20,25H,7,12-14H2,2-5H3;1,3-6,8H,7H2;1-5,9H.

What are the key properties of 4-hydroxybenzaldehyde;methyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-prop-2-ynoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate;4-prop-2-ynoxybenzaldehyde?

4-hydroxybenzaldehyde;methyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-prop-2-ynoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate;4-prop-2-ynoxybenzaldehyde has a molecular weight of 675.78 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxybenzaldehyde;methyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-prop-2-ynoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate;4-prop-2-ynoxybenzaldehyde is sourced from PubChem (CID 157417368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).