acetylene;benzyl N-[5-[4-[5-(3-hydroxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate;formaldehyde

C34H36N2O5 — CID 144672039

About acetylene;benzyl N-[5-[4-[5-(3-hydroxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate;formaldehyde

acetylene;benzyl N-[5-[4-[5-(3-hydroxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate;formaldehyde (PubChem CID 144672039) has the molecular formula C34H36N2O5 and a molecular weight of 552.67 g/mol. Its IUPAC name is acetylene;benzyl N-[5-[4-[5-(3-hydroxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate;formaldehyde.

Molecular Properties

• Compound Name: acetylene;benzyl N-[5-[4-[5-(3-hydroxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate;formaldehyde
• PubChem CID: 144672039
• Molecular Formula: C34H36N2O5
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.26
• IUPAC Name: acetylene;benzyl N-[5-[4-[5-(3-hydroxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate;formaldehyde
• SMILES: C#C.C=O.Cc1noc(-c2ccc(-c3ccc4c(c3)CCCC4CCCO)cc2)c1NC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H32N2O4.C2H2.CH2O/c1-21-29(32-31(35)36-20-22-7-3-2-4-8-22)30(37-33-21)25-14-12-23(13-15-25)26-16-17-28-24(11-6-18-34)9-5-10-27(28)19-26;2*1-2/h2-4,7-8,12-17,19,24,34H,5-6,9-11,18,20H2,1H3,(H,32,35);1-2H;1H2
• InChIKey: VQLQYUOUAOHLKL-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;benzyl N-[5-[4-[5-(3-hydroxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate;formaldehyde?

The IUPAC name of acetylene;benzyl N-[5-[4-[5-(3-hydroxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate;formaldehyde (CID 144672039) is acetylene;benzyl N-[5-[4-[5-(3-hydroxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate;formaldehyde.

What is the SMILES notation for acetylene;benzyl N-[5-[4-[5-(3-hydroxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate;formaldehyde?

The canonical SMILES for acetylene;benzyl N-[5-[4-[5-(3-hydroxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate;formaldehyde is C#C.C=O.Cc1noc(-c2ccc(-c3ccc4c(c3)CCCC4CCCO)cc2)c1NC(=O)OCc1ccccc1.

What is the InChIKey of acetylene;benzyl N-[5-[4-[5-(3-hydroxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate;formaldehyde?

The InChIKey is VQLQYUOUAOHLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4.C2H2.CH2O/c1-21-29(32-31(35)36-20-22-7-3-2-4-8-22)30(37-33-21)25-14-12-23(13-15-25)26-16-17-28-24(11-6-18-34)9-5-10-27(28)19-26;2*1-2/h2-4,7-8,12-17,19,24,34H,5-6,9-11,18,20H2,1H3,(H,32,35);1-2H;1H2.

What are the key properties of acetylene;benzyl N-[5-[4-[5-(3-hydroxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate;formaldehyde?

acetylene;benzyl N-[5-[4-[5-(3-hydroxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate;formaldehyde has a molecular weight of 552.67 g/mol, XLogP of 7.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;benzyl N-[5-[4-[5-(3-hydroxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate;formaldehyde is sourced from PubChem (CID 144672039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).