methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-2-phenylmethoxybenzoate

C20H18N6O3 — CID 169343838

IUPACmethyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-2-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(C)cc(NC=C(C#N)c2nn[nH]n2)c1OCc1ccccc1
InChIInChI=1S/C20H18N6O3/c1-13-8-16(20(27)28-2)18(29-12-14-6-4-3-5-7-14)17(9-13)22-11-15(10-21)19-23-25-26-24-19/h3-9,11,22H,12H2,1-2H3,(H,23,24,25,26)
InChIKeyFWSVRQKTXVFJLT-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.85
Rot. Bonds7

About methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-2-phenylmethoxybenzoate

methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-2-phenylmethoxybenzoate (PubChem CID 169343838) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-2-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-2-phenylmethoxybenzoate
PubChem CID169343838
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Namemethyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-2-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(C)cc(NC=C(C#N)c2nn[nH]n2)c1OCc1ccccc1
InChIInChI=1S/C20H18N6O3/c1-13-8-16(20(27)28-2)18(29-12-14-6-4-3-5-7-14)17(9-13)22-11-15(10-21)19-23-25-26-24-19/h3-9,11,22H,12H2,1-2H3,(H,23,24,25,26)
InChIKeyFWSVRQKTXVFJLT-UHFFFAOYSA-N
XLogP2.85
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-phenylmethoxybenzoate
CID 169344382
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzoate
CID 169343746
methyl 3-[(2-cyanoacetyl)amino]-5-methyl-2-phenylmethoxybenzoate
CID 168521398
3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342379
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluoro-4-methoxybenzoate
CID 169345882
methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-4-(trifluoromethyl)benzoate
CID 169342990
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate
CID 169346788
3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342240
methyl 4-tert-butyl-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169345177
methyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate
CID 169342777
3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342450

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-2-phenylmethoxybenzoate?
The IUPAC name of methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-2-phenylmethoxybenzoate (CID 169343838) is methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-2-phenylmethoxybenzoate.
What is the SMILES notation for methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-2-phenylmethoxybenzoate?
The canonical SMILES for methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-2-phenylmethoxybenzoate is COC(=O)c1cc(C)cc(NC=C(C#N)c2nn[nH]n2)c1OCc1ccccc1.
What is the InChIKey of methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-2-phenylmethoxybenzoate?
The InChIKey is FWSVRQKTXVFJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3/c1-13-8-16(20(27)28-2)18(29-12-14-6-4-3-5-7-14)17(9-13)22-11-15(10-21)19-23-25-26-24-19/h3-9,11,22H,12H2,1-2H3,(H,23,24,25,26).
What are the key properties of methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-2-phenylmethoxybenzoate?
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-2-phenylmethoxybenzoate has a molecular weight of 390.40 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-2-phenylmethoxybenzoate is sourced from PubChem (CID 169343838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).