(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one

C27H28N2O3 — CID 164610772

IUPAC(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(c3ccccc3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C27H28N2O3/c1-31-26-20-22(12-14-25(26)32-21-23-8-4-2-5-9-23)13-15-27(30)29-18-16-28(17-19-29)24-10-6-3-7-11-24/h2-15,20H,16-19,21H2,1H3/b15-13+
InChIKeyBWVQWXWCSBNGQE-FYWRMAATSA-N
MW428.53 g/mol
LogP4.64
Rot. Bonds7

About (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 164610772) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
PubChem CID164610772
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(c3ccccc3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C27H28N2O3/c1-31-26-20-22(12-14-25(26)32-21-23-8-4-2-5-9-23)13-15-27(30)29-18-16-28(17-19-29)24-10-6-3-7-11-24/h2-15,20H,16-19,21H2,1H3/b15-13+
InChIKeyBWVQWXWCSBNGQE-FYWRMAATSA-N
XLogP4.64
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 1188932
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 21031155
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 162351655
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
4-[3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]piperazine-1-carboxylic acid
CID 175170702
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55917622
3-(3-fluoro-4-methoxyphenyl)-1-[4-(3-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 91942078
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
1-[4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 171390902
6-(3,4-dimethoxyphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)hexa-2,5-diene-1,4-dione
CID 74319464

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one (CID 164610772) is (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCN(c3ccccc3)CC2)ccc1OCc1ccccc1.
What is the InChIKey of (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is BWVQWXWCSBNGQE-FYWRMAATSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-31-26-20-22(12-14-25(26)32-21-23-8-4-2-5-9-23)13-15-27(30)29-18-16-28(17-19-29)24-10-6-3-7-11-24/h2-15,20H,16-19,21H2,1H3/b15-13+.
What are the key properties of (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 428.53 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 164610772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).