3-(3-chloro-5-methylphenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one

C32H35ClN2O6 — CID 54300365

IUPAC3-(3-chloro-5-methylphenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESCCOc1ccc(C(=CC(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c2cc(C)cc(Cl)c2)cc1
InChIInChI=1S/C32H35ClN2O6/c1-6-41-26-9-7-22(8-10-26)27(23-15-21(2)16-25(33)17-23)20-30(36)34-11-13-35(14-12-34)32(37)24-18-28(38-3)31(40-5)29(19-24)39-4/h7-10,15-20H,6,11-14H2,1-5H3
InChIKeySDTGPIYUBUQXSG-UHFFFAOYSA-N
MW579.09 g/mol
LogP5.49
Rot. Bonds9

About 3-(3-chloro-5-methylphenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one

3-(3-chloro-5-methylphenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 54300365) has the molecular formula C32H35ClN2O6 and a molecular weight of 579.09 g/mol. Its IUPAC name is 3-(3-chloro-5-methylphenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-chloro-5-methylphenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID54300365
Molecular FormulaC32H35ClN2O6
Molecular Weight579.09 g/mol
Exact Mass578.22
IUPAC Name3-(3-chloro-5-methylphenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESCCOc1ccc(C(=CC(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c2cc(C)cc(Cl)c2)cc1
InChIInChI=1S/C32H35ClN2O6/c1-6-41-26-9-7-22(8-10-26)27(23-15-21(2)16-25(33)17-23)20-30(36)34-11-13-35(14-12-34)32(37)24-18-28(38-3)31(40-5)29(19-24)39-4/h7-10,15-20H,6,11-14H2,1-5H3
InChIKeySDTGPIYUBUQXSG-UHFFFAOYSA-N
XLogP5.49
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.09
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-difluorophenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 67731425
3,3-bis(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 19421626
(Z)-3-(4-fluorophenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 67731504
3,3-bis(4-fluorophenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 15230543
(Z)-3-(2,6-dichlorophenyl)-3-(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 19421547
(3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 55556525
(E)-3-(3,4-dipropoxyphenyl)-3-phenyl-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 19421610
(E)-3-phenyl-3-(3-propoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 19421663
ethyl [4-[4-(3,4,5-trimethoxybenzoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108929525
[4-[4-[(E)-3-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-2,6-dimethoxyphenyl] acetate
CID 19421683
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
1-[4-(4-ethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 172888753

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methylphenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3-chloro-5-methylphenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one (CID 54300365) is 3-(3-chloro-5-methylphenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3-chloro-5-methylphenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3-chloro-5-methylphenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one is CCOc1ccc(C(=CC(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c2cc(C)cc(Cl)c2)cc1.
What is the InChIKey of 3-(3-chloro-5-methylphenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SDTGPIYUBUQXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN2O6/c1-6-41-26-9-7-22(8-10-26)27(23-15-21(2)16-25(33)17-23)20-30(36)34-11-13-35(14-12-34)32(37)24-18-28(38-3)31(40-5)29(19-24)39-4/h7-10,15-20H,6,11-14H2,1-5H3.
What are the key properties of 3-(3-chloro-5-methylphenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
3-(3-chloro-5-methylphenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 579.09 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-methylphenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 54300365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).