methyl 4-[[(Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoyl]oxymethyl]benzoate

C20H18N4O4 — CID 6533691

IUPACmethyl 4-[[(Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)/C(=C/c2ccccc2)n2nnnc2C)cc1
InChIInChI=1S/C20H18N4O4/c1-14-21-22-23-24(14)18(12-15-6-4-3-5-7-15)20(26)28-13-16-8-10-17(11-9-16)19(25)27-2/h3-12H,13H2,1-2H3/b18-12-
InChIKeyWTEVYARTSSSCCH-PDGQHHTCSA-N
MW378.39 g/mol
LogP2.51
Rot. Bonds6

About methyl 4-[[(Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoyl]oxymethyl]benzoate

methyl 4-[[(Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoyl]oxymethyl]benzoate (PubChem CID 6533691) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is methyl 4-[[(Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoyl]oxymethyl]benzoate
PubChem CID6533691
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Namemethyl 4-[[(Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)/C(=C/c2ccccc2)n2nnnc2C)cc1
InChIInChI=1S/C20H18N4O4/c1-14-21-22-23-24(14)18(12-15-6-4-3-5-7-15)20(26)28-13-16-8-10-17(11-9-16)19(25)27-2/h3-12H,13H2,1-2H3/b18-12-
InChIKeyWTEVYARTSSSCCH-PDGQHHTCSA-N
XLogP2.51
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-methylsulfanylphenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7557012
(3-fluoro-4-methoxyphenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 6520692
2-oxopropyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908907
[3-(trifluoromethyl)phenyl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 18277048
naphthalen-1-ylmethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908880
(2-phenoxyphenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556835
(2-chloro-6-fluorophenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556916
[2-(2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556938
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908870
[2-(N-ethylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8572990
[2-(3-methylbutylamino)-2-oxoethyl] (E)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 6223671
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 42974913

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoyl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[(Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoyl]oxymethyl]benzoate (CID 6533691) is methyl 4-[[(Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[(Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoyl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[(Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoyl]oxymethyl]benzoate is COC(=O)c1ccc(COC(=O)/C(=C/c2ccccc2)n2nnnc2C)cc1.
What is the InChIKey of methyl 4-[[(Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoyl]oxymethyl]benzoate?
The InChIKey is WTEVYARTSSSCCH-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-14-21-22-23-24(14)18(12-15-6-4-3-5-7-15)20(26)28-13-16-8-10-17(11-9-16)19(25)27-2/h3-12H,13H2,1-2H3/b18-12-.
What are the key properties of methyl 4-[[(Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoyl]oxymethyl]benzoate?
methyl 4-[[(Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoyl]oxymethyl]benzoate has a molecular weight of 378.39 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoyl]oxymethyl]benzoate is sourced from PubChem (CID 6533691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).