(E)-1-(4-fluorophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one

C23H17FN4O3 — CID 155552951

IUPAC(E)-1-(4-fluorophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(F)cc2)ccc1Oc1nnnn1-c1ccccc1
InChIInChI=1S/C23H17FN4O3/c1-30-22-15-16(7-13-20(29)17-9-11-18(24)12-10-17)8-14-21(22)31-23-25-26-27-28(23)19-5-3-2-4-6-19/h2-15H,1H3/b13-7+
InChIKeyJXVCDVNUNFHPLX-NTUHNPAUSA-N
MW416.41 g/mol
LogP4.50
Rot. Bonds7

About (E)-1-(4-fluorophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one

(E)-1-(4-fluorophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one (PubChem CID 155552951) has the molecular formula C23H17FN4O3 and a molecular weight of 416.41 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-fluorophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one
PubChem CID155552951
Molecular FormulaC23H17FN4O3
Molecular Weight416.41 g/mol
Exact Mass416.13
IUPAC Name(E)-1-(4-fluorophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(F)cc2)ccc1Oc1nnnn1-c1ccccc1
InChIInChI=1S/C23H17FN4O3/c1-30-22-15-16(7-13-20(29)17-9-11-18(24)12-10-17)8-14-21(22)31-23-25-26-27-28(23)19-5-3-2-4-6-19/h2-15H,1H3/b13-7+
InChIKeyJXVCDVNUNFHPLX-NTUHNPAUSA-N
XLogP4.50
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-ethylphenoxy)-1H-tetrazol-1-yl]benzamide
CID 934907
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8814115
3-methoxy-4-((1-phenyl-1H-tetrazol-5-yl)oxy)benzaldehyde
CID 398233
4-{5-[2-methoxy-4-(1-propen-1-yl)phenoxy]-1H-tetrazol-1-yl}benzamide
CID 979756
4-{5-[2-methoxy-4-(1-propen-1-yl)phenoxy]-1H-tetrazol-1-yl}benzoic acid
CID 1242030
4-{5-[4-(hydroxymethyl)-2-methoxyphenoxy]-1H-tetrazol-1-yl}benzamide
CID 1252336
1-(3,4-Dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2617712
4-[5-(2-methoxyphenoxy)-1H-tetrazol-1-yl]benzamide
CID 935238
4-[5-(4-formyl-2-methoxyphenoxy)-1H-tetrazol-1-yl]benzamide
CID 974757
1-(3,4-dimethoxybenzoyl)-4-(1-phenyl-1H-tetrazol-5-yl)piperazine
CID 1242876
N-(5-amino-1-phenyl-1H-1,2,4-triazol-3-yl)-3,4-dimethoxybenzamide
CID 662026
1-(3,4-Dimethoxyphenyl)-2-((1-phenyl-1H-tetraazol-5-YL)thio)ethanone
CID 987649

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-fluorophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-fluorophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one (CID 155552951) is (E)-1-(4-fluorophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-fluorophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-fluorophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(F)cc2)ccc1Oc1nnnn1-c1ccccc1.
What is the InChIKey of (E)-1-(4-fluorophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one?
The InChIKey is JXVCDVNUNFHPLX-NTUHNPAUSA-N. The full InChI is InChI=1S/C23H17FN4O3/c1-30-22-15-16(7-13-20(29)17-9-11-18(24)12-10-17)8-14-21(22)31-23-25-26-27-28(23)19-5-3-2-4-6-19/h2-15H,1H3/b13-7+.
What are the key properties of (E)-1-(4-fluorophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one?
(E)-1-(4-fluorophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one has a molecular weight of 416.41 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluorophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 155552951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).