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

C23H23N5O3 — CID 91260526

IUPACmethyl 5-[1-(3-cyanophenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-2-methoxy-3-methylbenzoate
SMILESCOC(=O)c1cc(C(C=CCc2nnn(C)n2)c2cccc(C#N)c2)cc(C)c1OC
InChIInChI=1S/C23H23N5O3/c1-15-11-18(13-20(22(15)30-3)23(29)31-4)19(17-8-5-7-16(12-17)14-24)9-6-10-21-25-27-28(2)26-21/h5-9,11-13,19H,10H2,1-4H3
InChIKeyVQGXEADLGDCMPL-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.12
Rot. Bonds7

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

methyl 5-[1-(3-cyanophenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-2-methoxy-3-methylbenzoate (PubChem CID 91260526) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is methyl 5-[1-(3-cyanophenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-2-methoxy-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[1-(3-cyanophenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-2-methoxy-3-methylbenzoate
PubChem CID91260526
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Namemethyl 5-[1-(3-cyanophenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-2-methoxy-3-methylbenzoate
SMILESCOC(=O)c1cc(C(C=CCc2nnn(C)n2)c2cccc(C#N)c2)cc(C)c1OC
InChIInChI=1S/C23H23N5O3/c1-15-11-18(13-20(22(15)30-3)23(29)31-4)19(17-8-5-7-16(12-17)14-24)9-6-10-21-25-27-28(2)26-21/h5-9,11-13,19H,10H2,1-4H3
InChIKeyVQGXEADLGDCMPL-UHFFFAOYSA-N
XLogP3.12
TPSA102.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(3-cyanophenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-2-methoxy-3-methylbenzoate?
The IUPAC name of methyl 5-[1-(3-cyanophenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-2-methoxy-3-methylbenzoate (CID 91260526) is methyl 5-[1-(3-cyanophenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-2-methoxy-3-methylbenzoate.
What is the SMILES notation for methyl 5-[1-(3-cyanophenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-2-methoxy-3-methylbenzoate?
The canonical SMILES for methyl 5-[1-(3-cyanophenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-2-methoxy-3-methylbenzoate is COC(=O)c1cc(C(C=CCc2nnn(C)n2)c2cccc(C#N)c2)cc(C)c1OC.
What is the InChIKey of methyl 5-[1-(3-cyanophenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-2-methoxy-3-methylbenzoate?
The InChIKey is VQGXEADLGDCMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-15-11-18(13-20(22(15)30-3)23(29)31-4)19(17-8-5-7-16(12-17)14-24)9-6-10-21-25-27-28(2)26-21/h5-9,11-13,19H,10H2,1-4H3.
What are the key properties of methyl 5-[1-(3-cyanophenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-2-methoxy-3-methylbenzoate?
methyl 5-[1-(3-cyanophenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-2-methoxy-3-methylbenzoate has a molecular weight of 417.47 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(3-cyanophenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-2-methoxy-3-methylbenzoate is sourced from PubChem (CID 91260526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).