(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one

C22H23ClF2N2O3 — CID 26756579

IUPAC(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)ccc1OC(F)F
InChIInChI=1S/C22H23ClF2N2O3/c1-29-20-14-16(4-8-19(20)30-22(24)25)5-9-21(28)27-12-10-26(11-13-27)15-17-2-6-18(23)7-3-17/h2-9,14,22H,10-13,15H2,1H3/b9-5+
InChIKeyOVYUDLFGHWZUJT-WEVVVXLNSA-N
MW436.89 g/mol
LogP4.31
Rot. Bonds7

About (E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one

(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one (PubChem CID 26756579) has the molecular formula C22H23ClF2N2O3 and a molecular weight of 436.89 g/mol. Its IUPAC name is (E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
PubChem CID26756579
Molecular FormulaC22H23ClF2N2O3
Molecular Weight436.89 g/mol
Exact Mass436.14
IUPAC Name(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)ccc1OC(F)F
InChIInChI=1S/C22H23ClF2N2O3/c1-29-20-14-16(4-8-19(20)30-22(24)25)5-9-21(28)27-12-10-26(11-13-27)15-17-2-6-18(23)7-3-17/h2-9,14,22H,10-13,15H2,1H3/b9-5+
InChIKeyOVYUDLFGHWZUJT-WEVVVXLNSA-N
XLogP4.31
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.89
LogP ≤ 54.31
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)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 78838074
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 26756650
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 8713173
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55526801
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 51187113
(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 164625134
1-[4-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 55563524
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 75127569
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226386
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603214

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one (CID 26756579) is (E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)ccc1OC(F)F.
What is the InChIKey of (E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?
The InChIKey is OVYUDLFGHWZUJT-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H23ClF2N2O3/c1-29-20-14-16(4-8-19(20)30-22(24)25)5-9-21(28)27-12-10-26(11-13-27)15-17-2-6-18(23)7-3-17/h2-9,14,22H,10-13,15H2,1H3/b9-5+.
What are the key properties of (E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one has a molecular weight of 436.89 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 26756579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).