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

C23H17BrN4O3 — CID 155523727

IUPAC(E)-1-(4-bromophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(Br)cc2)ccc1Oc1nnnn1-c1ccccc1
InChIInChI=1S/C23H17BrN4O3/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+
InChIKeyOKFIUDPNYJAZIJ-NTUHNPAUSA-N
MW477.32 g/mol
LogP5.12
Rot. Bonds7

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

(E)-1-(4-bromophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one (PubChem CID 155523727) has the molecular formula C23H17BrN4O3 and a molecular weight of 477.32 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one
PubChem CID155523727
Molecular FormulaC23H17BrN4O3
Molecular Weight477.32 g/mol
Exact Mass476.05
IUPAC Name(E)-1-(4-bromophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(Br)cc2)ccc1Oc1nnnn1-c1ccccc1
InChIInChI=1S/C23H17BrN4O3/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+
InChIKeyOKFIUDPNYJAZIJ-NTUHNPAUSA-N
XLogP5.12
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.32
LogP ≤ 55.12
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-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 6125386
3-(3,4-dimethoxyphenyl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 3727934
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 82639722
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 8859274
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 4811069
2-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]propanoic acid
CID 66527838
[2-methoxy-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 2-methoxybenzoate
CID 6125226
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 7946721
3-(3-methoxy-4-prop-2-enoxyphenyl)-1-phenylprop-2-en-1-one
CID 75849735
1-[4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 171390902
[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 6125318

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one (CID 155523727) is (E)-1-(4-bromophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(Br)cc2)ccc1Oc1nnnn1-c1ccccc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one?
The InChIKey is OKFIUDPNYJAZIJ-NTUHNPAUSA-N. The full InChI is InChI=1S/C23H17BrN4O3/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-bromophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one has a molecular weight of 477.32 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 155523727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).