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

C23H19N5O2 — CID 164609189

IUPAC3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoic acid
SMILESCc1cc(-c2cccc(C(=O)O)c2)cc(C)c1/C=C/c1cncc(-c2nn[nH]n2)c1
InChIInChI=1S/C23H19N5O2/c1-14-8-19(17-4-3-5-18(11-17)23(29)30)9-15(2)21(14)7-6-16-10-20(13-24-12-16)22-25-27-28-26-22/h3-13H,1-2H3,(H,29,30)(H,25,26,27,28)/b7-6+
InChIKeyHEHAMAFVCQRVJM-VOTSOKGWSA-N
MW397.44 g/mol
LogP4.41
Rot. Bonds5

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

3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoic acid (PubChem CID 164609189) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoic acid
PubChem CID164609189
Molecular FormulaC23H19N5O2
Molecular Weight397.44 g/mol
Exact Mass397.15
IUPAC Name3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoic acid
SMILESCc1cc(-c2cccc(C(=O)O)c2)cc(C)c1/C=C/c1cncc(-c2nn[nH]n2)c1
InChIInChI=1S/C23H19N5O2/c1-14-8-19(17-4-3-5-18(11-17)23(29)30)9-15(2)21(14)7-6-16-10-20(13-24-12-16)22-25-27-28-26-22/h3-13H,1-2H3,(H,29,30)(H,25,26,27,28)/b7-6+
InChIKeyHEHAMAFVCQRVJM-VOTSOKGWSA-N
XLogP4.41
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

A 81988
CID 132387
2-[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
CID 15657947
2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
CID 15657949
4-methyl-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
CID 15658041
5-fluoro-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
CID 15658044
2-[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
CID 15657951
2-[ethyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
CID 10408684
2-[3-methylbutyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
CID 15657950
4-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
CID 15657967
6-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
CID 15657969
3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-4-carboxylic acid
CID 15657972
5-methyl-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
CID 15658042

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoic acid?
The IUPAC name of 3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoic acid (CID 164609189) is 3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoic acid?
The canonical SMILES for 3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoic acid is Cc1cc(-c2cccc(C(=O)O)c2)cc(C)c1/C=C/c1cncc(-c2nn[nH]n2)c1.
What is the InChIKey of 3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoic acid?
The InChIKey is HEHAMAFVCQRVJM-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H19N5O2/c1-14-8-19(17-4-3-5-18(11-17)23(29)30)9-15(2)21(14)7-6-16-10-20(13-24-12-16)22-25-27-28-26-22/h3-13H,1-2H3,(H,29,30)(H,25,26,27,28)/b7-6+.
What are the key properties of 3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoic acid?
3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoic acid has a molecular weight of 397.44 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-[(E)-2-[5-(2H-tetrazol-5-yl)-3-pyridinyl]ethenyl]phenyl]benzoic acid is sourced from PubChem (CID 164609189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).