methyl (E)-2-[2-[(5-chloro-4-methyl-1-octylpyrazol-3-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoate

C24H33ClN2O4 — CID 153326988

About methyl (E)-2-[2-[(5-chloro-4-methyl-1-octylpyrazol-3-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[(5-chloro-4-methyl-1-octylpyrazol-3-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 153326988) has the molecular formula C24H33ClN2O4 and a molecular weight of 448.99 g/mol. Its IUPAC name is methyl (E)-2-[2-[(5-chloro-4-methyl-1-octylpyrazol-3-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-[2-[(5-chloro-4-methyl-1-octylpyrazol-3-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoate
• PubChem CID: 153326988
• Molecular Formula: C24H33ClN2O4
• Molecular Weight: 448.99 g/mol
• Exact Mass: 448.21
• IUPAC Name: methyl (E)-2-[2-[(5-chloro-4-methyl-1-octylpyrazol-3-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoate
• SMILES: CCCCCCCCn1nc(OCc2ccccc2/C(=C\OC)C(=O)OC)c(C)c1Cl
• InChI: InChI=1S/C24H33ClN2O4/c1-5-6-7-8-9-12-15-27-22(25)18(2)23(26-27)31-16-19-13-10-11-14-20(19)21(17-29-3)24(28)30-4/h10-11,13-14,17H,5-9,12,15-16H2,1-4H3/b21-17+
• InChIKey: XXLMGFOGBNEUMU-HEHNFIMWSA-N
• XLogP: 5.94
• TPSA: 62.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.99
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[(5-chloro-4-methyl-1-octylpyrazol-3-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The IUPAC name of methyl (E)-2-[2-[(5-chloro-4-methyl-1-octylpyrazol-3-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 153326988) is methyl (E)-2-[2-[(5-chloro-4-methyl-1-octylpyrazol-3-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoate.

What is the SMILES notation for methyl (E)-2-[2-[(5-chloro-4-methyl-1-octylpyrazol-3-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The canonical SMILES for methyl (E)-2-[2-[(5-chloro-4-methyl-1-octylpyrazol-3-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoate is CCCCCCCCn1nc(OCc2ccccc2/C(=C\OC)C(=O)OC)c(C)c1Cl.

What is the InChIKey of methyl (E)-2-[2-[(5-chloro-4-methyl-1-octylpyrazol-3-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The InChIKey is XXLMGFOGBNEUMU-HEHNFIMWSA-N. The full InChI is InChI=1S/C24H33ClN2O4/c1-5-6-7-8-9-12-15-27-22(25)18(2)23(26-27)31-16-19-13-10-11-14-20(19)21(17-29-3)24(28)30-4/h10-11,13-14,17H,5-9,12,15-16H2,1-4H3/b21-17+.

What are the key properties of methyl (E)-2-[2-[(5-chloro-4-methyl-1-octylpyrazol-3-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoate?

methyl (E)-2-[2-[(5-chloro-4-methyl-1-octylpyrazol-3-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 448.99 g/mol, XLogP of 5.94, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-[2-[(5-chloro-4-methyl-1-octylpyrazol-3-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 153326988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).