3-(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enoic acid

C14H15FN4O4 — CID 70403611

IUPAC3-(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enoic acid
SMILESCOCCOCn1nnc(C(=Cc2ccc(F)cc2)C(=O)O)n1
InChIInChI=1S/C14H15FN4O4/c1-22-6-7-23-9-19-17-13(16-18-19)12(14(20)21)8-10-2-4-11(15)5-3-10/h2-5,8H,6-7,9H2,1H3,(H,20,21)
InChIKeySPEGNBIFAGWDLE-UHFFFAOYSA-N
MW322.30 g/mol
LogP1.06
Rot. Bonds8

About 3-(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enoic acid

3-(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enoic acid (PubChem CID 70403611) has the molecular formula C14H15FN4O4 and a molecular weight of 322.30 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enoic acid
PubChem CID70403611
Molecular FormulaC14H15FN4O4
Molecular Weight322.30 g/mol
Exact Mass322.11
IUPAC Name3-(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enoic acid
SMILESCOCCOCn1nnc(C(=Cc2ccc(F)cc2)C(=O)O)n1
InChIInChI=1S/C14H15FN4O4/c1-22-6-7-23-9-19-17-13(16-18-19)12(14(20)21)8-10-2-4-11(15)5-3-10/h2-5,8H,6-7,9H2,1H3,(H,20,21)
InChIKeySPEGNBIFAGWDLE-UHFFFAOYSA-N
XLogP1.06
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enoic acid (CID 70403611) is 3-(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enoic acid is COCCOCn1nnc(C(=Cc2ccc(F)cc2)C(=O)O)n1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enoic acid?
The InChIKey is SPEGNBIFAGWDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O4/c1-22-6-7-23-9-19-17-13(16-18-19)12(14(20)21)8-10-2-4-11(15)5-3-10/h2-5,8H,6-7,9H2,1H3,(H,20,21).
What are the key properties of 3-(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enoic acid?
3-(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enoic acid has a molecular weight of 322.30 g/mol, XLogP of 1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[2-(2-methoxyethoxymethyl)tetrazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 70403611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).