3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one

C22H24Cl2N2O3 — CID 74852264

IUPAC3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCCOc1c(Cl)cc(C=CC(=O)N2CCN(c3ccccc3Cl)CC2)cc1OC
InChIInChI=1S/C22H24Cl2N2O3/c1-3-29-22-18(24)14-16(15-20(22)28-2)8-9-21(27)26-12-10-25(11-13-26)19-7-5-4-6-17(19)23/h4-9,14-15H,3,10-13H2,1-2H3
InChIKeyNXHPEYUVXBFHAT-UHFFFAOYSA-N
MW435.35 g/mol
LogP4.76
Rot. Bonds6

About 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one

3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 74852264) has the molecular formula C22H24Cl2N2O3 and a molecular weight of 435.35 g/mol. Its IUPAC name is 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID74852264
Molecular FormulaC22H24Cl2N2O3
Molecular Weight435.35 g/mol
Exact Mass434.12
IUPAC Name3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
SMILESCCOc1c(Cl)cc(C=CC(=O)N2CCN(c3ccccc3Cl)CC2)cc1OC
InChIInChI=1S/C22H24Cl2N2O3/c1-3-29-22-18(24)14-16(15-20(22)28-2)8-9-21(27)26-12-10-25(11-13-26)19-7-5-4-6-17(19)23/h4-9,14-15H,3,10-13H2,1-2H3
InChIKeyNXHPEYUVXBFHAT-UHFFFAOYSA-N
XLogP4.76
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 54.76
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

methyl 1-[(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 97426358
4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716157
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 46559839
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9335253
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 86973903
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 98806935
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(4-ethylphenyl)prop-2-en-1-one
CID 9209995
(E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 6007464
(E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 78777649
(2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683979
N-benzyl-2-[4-[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 34437429

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one (CID 74852264) is 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one is CCOc1c(Cl)cc(C=CC(=O)N2CCN(c3ccccc3Cl)CC2)cc1OC.
What is the InChIKey of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is NXHPEYUVXBFHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O3/c1-3-29-22-18(24)14-16(15-20(22)28-2)8-9-21(27)26-12-10-25(11-13-26)19-7-5-4-6-17(19)23/h4-9,14-15H,3,10-13H2,1-2H3.
What are the key properties of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one?
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 435.35 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 74852264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).