(E)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one

C26H23Cl2N3O3 — CID 46399510

IUPAC(E)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCc2ccccn2)cc1)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C26H23Cl2N3O3/c27-21-15-20(16-22(28)17-21)26(33)31-13-11-30(12-14-31)25(32)9-6-19-4-7-24(8-5-19)34-18-23-3-1-2-10-29-23/h1-10,15-17H,11-14,18H2/b9-6+
InChIKeyIHAKQLRMAIIHCT-RMKNXTFCSA-N
MW496.39 g/mol
LogP4.97
Rot. Bonds6

About (E)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one

(E)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one (PubChem CID 46399510) has the molecular formula C26H23Cl2N3O3 and a molecular weight of 496.39 g/mol. Its IUPAC name is (E)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
PubChem CID46399510
Molecular FormulaC26H23Cl2N3O3
Molecular Weight496.39 g/mol
Exact Mass495.11
IUPAC Name(E)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCc2ccccn2)cc1)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C26H23Cl2N3O3/c27-21-15-20(16-22(28)17-21)26(33)31-13-11-30(12-14-31)25(32)9-6-19-4-7-24(8-5-19)34-18-23-3-1-2-10-29-23/h1-10,15-17H,11-14,18H2/b9-6+
InChIKeyIHAKQLRMAIIHCT-RMKNXTFCSA-N
XLogP4.97
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 54.97
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

(E)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 55971705
N,N-diethyl-4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-sulfonamide
CID 55616048
N-[4-(azepane-1-carbonyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55887105
(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 46547250
(E)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 33137658
(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 56532577
(E)-3-(3,4-dichlorophenyl)-1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 33173404
pyridin-2-ylmethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 43009269
(E)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 33135242
(E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 724601
(E)-1-(4-methylsulfanylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 55771914
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 6277878

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one (CID 46399510) is (E)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(OCc2ccccn2)cc1)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of (E)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one?
The InChIKey is IHAKQLRMAIIHCT-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H23Cl2N3O3/c27-21-15-20(16-22(28)17-21)26(33)31-13-11-30(12-14-31)25(32)9-6-19-4-7-24(8-5-19)34-18-23-3-1-2-10-29-23/h1-10,15-17H,11-14,18H2/b9-6+.
What are the key properties of (E)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one?
(E)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one has a molecular weight of 496.39 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 46399510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).