methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-3-methylbenzoate

C26H30N4O6 — CID 69172551

About methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-3-methylbenzoate

methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-3-methylbenzoate (PubChem CID 69172551) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-3-methylbenzoate.

Molecular Properties

• Compound Name: methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-3-methylbenzoate
• PubChem CID: 69172551
• Molecular Formula: C26H30N4O6
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.22
• IUPAC Name: methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-3-methylbenzoate
• SMILES: COC(=O)c1cc(C(C=CCc2nnn(C)n2)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC
• InChI: InChI=1S/C26H30N4O6/c1-15-11-17(13-20(23(15)33-4)25(31)35-6)19(9-8-10-22-27-29-30(3)28-22)18-12-16(2)24(34-5)21(14-18)26(32)36-7/h8-9,11-14,19H,10H2,1-7H3
• InChIKey: NRFGNJAAAOHDMS-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 114.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-3-methylbenzoate?

The IUPAC name of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-3-methylbenzoate (CID 69172551) is methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-3-methylbenzoate.

What is the SMILES notation for methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-3-methylbenzoate?

The canonical SMILES for methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-3-methylbenzoate is COC(=O)c1cc(C(C=CCc2nnn(C)n2)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC.

What is the InChIKey of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-3-methylbenzoate?

The InChIKey is NRFGNJAAAOHDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6/c1-15-11-17(13-20(23(15)33-4)25(31)35-6)19(9-8-10-22-27-29-30(3)28-22)18-12-16(2)24(34-5)21(14-18)26(32)36-7/h8-9,11-14,19H,10H2,1-7H3.

What are the key properties of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-3-methylbenzoate?

methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-3-methylbenzoate has a molecular weight of 494.55 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-3-methylbenzoate is sourced from PubChem (CID 69172551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).