3-fluoro-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoic acid

C16H13FN4O3 — CID 139773665

IUPAC3-fluoro-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoic acid
SMILESCOc1ccc(Cn2nnc(-c3ccc(C(=O)O)cc3F)n2)cc1
InChIInChI=1S/C16H13FN4O3/c1-24-12-5-2-10(3-6-12)9-21-19-15(18-20-21)13-7-4-11(16(22)23)8-14(13)17/h2-8H,9H2,1H3,(H,22,23)
InChIKeyMJWXCDGJYYCOFV-UHFFFAOYSA-N
MW328.30 g/mol
LogP2.23
Rot. Bonds5

About 3-fluoro-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoic acid

3-fluoro-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoic acid (PubChem CID 139773665) has the molecular formula C16H13FN4O3 and a molecular weight of 328.30 g/mol. Its IUPAC name is 3-fluoro-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoic acid
PubChem CID139773665
Molecular FormulaC16H13FN4O3
Molecular Weight328.30 g/mol
Exact Mass328.10
IUPAC Name3-fluoro-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoic acid
SMILESCOc1ccc(Cn2nnc(-c3ccc(C(=O)O)cc3F)n2)cc1
InChIInChI=1S/C16H13FN4O3/c1-24-12-5-2-10(3-6-12)9-21-19-15(18-20-21)13-7-4-11(16(22)23)8-14(13)17/h2-8H,9H2,1H3,(H,22,23)
InChIKeyMJWXCDGJYYCOFV-UHFFFAOYSA-N
XLogP2.23
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoic acid (CID 139773665) is 3-fluoro-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoic acid is COc1ccc(Cn2nnc(-c3ccc(C(=O)O)cc3F)n2)cc1.
What is the InChIKey of 3-fluoro-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoic acid?
The InChIKey is MJWXCDGJYYCOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O3/c1-24-12-5-2-10(3-6-12)9-21-19-15(18-20-21)13-7-4-11(16(22)23)8-14(13)17/h2-8H,9H2,1H3,(H,22,23).
What are the key properties of 3-fluoro-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoic acid?
3-fluoro-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoic acid has a molecular weight of 328.30 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoic acid is sourced from PubChem (CID 139773665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).