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

C24H20N4O3 — CID 155534262

IUPAC(E)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(C)cc2)ccc1Oc1nnnn1-c1ccccc1
InChIInChI=1S/C24H20N4O3/c1-17-8-12-19(13-9-17)21(29)14-10-18-11-15-22(23(16-18)30-2)31-24-25-26-27-28(24)20-6-4-3-5-7-20/h3-16H,1-2H3/b14-10+
InChIKeySVTMDGAPOFXPSY-GXDHUFHOSA-N
MW412.45 g/mol
LogP4.67
Rot. Bonds7

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

(E)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 155534262) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID155534262
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name(E)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(C)cc2)ccc1Oc1nnnn1-c1ccccc1
InChIInChI=1S/C24H20N4O3/c1-17-8-12-19(13-9-17)21(29)14-10-18-11-15-22(23(16-18)30-2)31-24-25-26-27-28(24)20-6-4-3-5-7-20/h3-16H,1-2H3/b14-10+
InChIKeySVTMDGAPOFXPSY-GXDHUFHOSA-N
XLogP4.67
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.67
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)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one (CID 155534262) is (E)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(C)cc2)ccc1Oc1nnnn1-c1ccccc1.
What is the InChIKey of (E)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is SVTMDGAPOFXPSY-GXDHUFHOSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-17-8-12-19(13-9-17)21(29)14-10-18-11-15-22(23(16-18)30-2)31-24-25-26-27-28(24)20-6-4-3-5-7-20/h3-16H,1-2H3/b14-10+.
What are the key properties of (E)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 412.45 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 155534262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).