methyl 3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoate

C24H21N5O2 — CID 164627846

IUPACmethyl 3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(C)c(/C=C/c3cncc(-c4nn[nH]n4)c3)c(C)c2)c1
InChIInChI=1S/C24H21N5O2/c1-15-9-20(18-5-4-6-19(12-18)24(30)31-3)10-16(2)22(15)8-7-17-11-21(14-25-13-17)23-26-28-29-27-23/h4-14H,1-3H3,(H,26,27,28,29)/b8-7+
InChIKeyCTOJLXFSCFTMMT-BQYQJAHWSA-N
MW411.47 g/mol
LogP4.50
Rot. Bonds5

About methyl 3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoate

methyl 3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoate (PubChem CID 164627846) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is methyl 3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoate
PubChem CID164627846
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Namemethyl 3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(C)c(/C=C/c3cncc(-c4nn[nH]n4)c3)c(C)c2)c1
InChIInChI=1S/C24H21N5O2/c1-15-9-20(18-5-4-6-19(12-18)24(30)31-3)10-16(2)22(15)8-7-17-11-21(14-25-13-17)23-26-28-29-27-23/h4-14H,1-3H3,(H,26,27,28,29)/b8-7+
InChIKeyCTOJLXFSCFTMMT-BQYQJAHWSA-N
XLogP4.50
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]-5-(2H-tetrazol-5-yl)pyridine
CID 53239940
methyl 2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylate
CID 10873643
3''''-Fluoro-5''''-(5-pyridin-2-yl-tetrazol-2-yl)-biphenyl-3-carboxylic acid methyl ester
CID 44395605
3''''-(5-Pyridin-2-yl-tetrazol-2-yl)-biphenyl-2-carboxylic acid methyl ester
CID 44395609
Methyl 3-[3-(5-pyridin-2-yltetrazol-2-yl)phenyl]benzoate
CID 44395559
Sdccggsk-0000146.P001
CID 44418476
Methyl 4-(2-methyl-4-pyridin-3-ylphenyl)benzoate
CID 44533186
Methyl 4-(2-sulfamoyl-3-(1H-tetrazol-5-yl)pyridin-4-yl)benzoate
CID 118257202
3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoic acid
CID 164609189
3-[(E)-2-[4-(furan-3-yl)-2,6-dimethylphenyl]ethenyl]-5-(2H-tetrazol-5-yl)pyridine
CID 164624095
[3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]phenyl]methanol
CID 164624358
3-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]-5-(2H-tetrazol-5-yl)pyridine;hydrochloride
CID 57398867

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoate?
The IUPAC name of methyl 3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoate (CID 164627846) is methyl 3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoate?
The canonical SMILES for methyl 3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoate is COC(=O)c1cccc(-c2cc(C)c(/C=C/c3cncc(-c4nn[nH]n4)c3)c(C)c2)c1.
What is the InChIKey of methyl 3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoate?
The InChIKey is CTOJLXFSCFTMMT-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-15-9-20(18-5-4-6-19(12-18)24(30)31-3)10-16(2)22(15)8-7-17-11-21(14-25-13-17)23-26-28-29-27-23/h4-14H,1-3H3,(H,26,27,28,29)/b8-7+.
What are the key properties of methyl 3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoate?
methyl 3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoate has a molecular weight of 411.47 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoate is sourced from PubChem (CID 164627846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).