4-[[5-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid

C23H20N6O4 — CID 46225438

IUPAC4-[[5-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid
SMILESCOc1ccc(CNC(=O)c2cc(-c3nnn(Cc4ccc(C(=O)O)cc4)n3)ccn2)cc1
InChIInChI=1S/C23H20N6O4/c1-33-19-8-4-15(5-9-19)13-25-22(30)20-12-18(10-11-24-20)21-26-28-29(27-21)14-16-2-6-17(7-3-16)23(31)32/h2-12H,13-14H2,1H3,(H,25,30)(H,31,32)
InChIKeyFTLHNHBANWSGDS-UHFFFAOYSA-N
MW444.45 g/mol
LogP2.42
Rot. Bonds8

About 4-[[5-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid

4-[[5-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid (PubChem CID 46225438) has the molecular formula C23H20N6O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is 4-[[5-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid
PubChem CID46225438
Molecular FormulaC23H20N6O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC Name4-[[5-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid
SMILESCOc1ccc(CNC(=O)c2cc(-c3nnn(Cc4ccc(C(=O)O)cc4)n3)ccn2)cc1
InChIInChI=1S/C23H20N6O4/c1-33-19-8-4-15(5-9-19)13-25-22(30)20-12-18(10-11-24-20)21-26-28-29(27-21)14-16-2-6-17(7-3-16)23(31)32/h2-12H,13-14H2,1H3,(H,25,30)(H,31,32)
InChIKeyFTLHNHBANWSGDS-UHFFFAOYSA-N
XLogP2.42
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid (CID 46225438) is 4-[[5-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid is COc1ccc(CNC(=O)c2cc(-c3nnn(Cc4ccc(C(=O)O)cc4)n3)ccn2)cc1.
What is the InChIKey of 4-[[5-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
The InChIKey is FTLHNHBANWSGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4/c1-33-19-8-4-15(5-9-19)13-25-22(30)20-12-18(10-11-24-20)21-26-28-29(27-21)14-16-2-6-17(7-3-16)23(31)32/h2-12H,13-14H2,1H3,(H,25,30)(H,31,32).
What are the key properties of 4-[[5-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid?
4-[[5-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid has a molecular weight of 444.45 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-pyridinyl]tetrazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 46225438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).