(E)-2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]prop-2-enoic acid

C12H11FN4O3 — CID 139773562

IUPAC(E)-2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]prop-2-enoic acid
SMILESCOc1ccc(Cn2nnc(/C=C(/F)C(=O)O)n2)cc1
InChIInChI=1S/C12H11FN4O3/c1-20-9-4-2-8(3-5-9)7-17-15-11(14-16-17)6-10(13)12(18)19/h2-6H,7H2,1H3,(H,18,19)/b10-6+
InChIKeyZKKNKKWZDCLPIT-UXBLZVDNSA-N
MW278.24 g/mol
LogP1.12
Rot. Bonds5

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

(E)-2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]prop-2-enoic acid (PubChem CID 139773562) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is (E)-2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]prop-2-enoic acid
PubChem CID139773562
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Name(E)-2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]prop-2-enoic acid
SMILESCOc1ccc(Cn2nnc(/C=C(/F)C(=O)O)n2)cc1
InChIInChI=1S/C12H11FN4O3/c1-20-9-4-2-8(3-5-9)7-17-15-11(14-16-17)6-10(13)12(18)19/h2-6H,7H2,1H3,(H,18,19)/b10-6+
InChIKeyZKKNKKWZDCLPIT-UXBLZVDNSA-N
XLogP1.12
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl] ethanethioate
CID 176706608
5-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-2-[(4-methoxyphenyl)methyl]tetrazole
CID 139774000
2-[(4-methoxyphenyl)methyl]benzotriazole
CID 3828598
2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]cyclopentene-1-carboxylic acid
CID 139773742
2-[5-[(4-methoxyphenyl)methyl]tetrazol-2-yl]acetic acid
CID 746025
N-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
CID 154467582
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642733
5-(3,5-diiodophenyl)-2-[(4-methoxyphenyl)methyl]tetrazole
CID 139773840
1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxylic acid
CID 12752372
3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 82384081
5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393
2-[5-[4-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]phenyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 1448588

Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]prop-2-enoic acid (CID 139773562) is (E)-2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]prop-2-enoic acid is COc1ccc(Cn2nnc(/C=C(/F)C(=O)O)n2)cc1.
What is the InChIKey of (E)-2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]prop-2-enoic acid?
The InChIKey is ZKKNKKWZDCLPIT-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H11FN4O3/c1-20-9-4-2-8(3-5-9)7-17-15-11(14-16-17)6-10(13)12(18)19/h2-6H,7H2,1H3,(H,18,19)/b10-6+.
What are the key properties of (E)-2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]prop-2-enoic acid?
(E)-2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]prop-2-enoic acid has a molecular weight of 278.24 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 139773562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).