(Z)-3-(2,6-dichlorophenyl)-3-(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one

C30H30Cl2N2O6 — CID 19421547

IUPAC(Z)-3-(2,6-dichlorophenyl)-3-(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C(=C/C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C30H30Cl2N2O6/c1-37-21-10-8-19(9-11-21)22(28-23(31)6-5-7-24(28)32)18-27(35)33-12-14-34(15-13-33)30(36)20-16-25(38-2)29(40-4)26(17-20)39-3/h5-11,16-18H,12-15H2,1-4H3/b22-18-
InChIKeyAPLYSIAQRYNIMI-PYCFMQQDSA-N
MW585.48 g/mol
LogP5.44
Rot. Bonds8

About (Z)-3-(2,6-dichlorophenyl)-3-(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one

(Z)-3-(2,6-dichlorophenyl)-3-(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 19421547) has the molecular formula C30H30Cl2N2O6 and a molecular weight of 585.48 g/mol. Its IUPAC name is (Z)-3-(2,6-dichlorophenyl)-3-(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(2,6-dichlorophenyl)-3-(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID19421547
Molecular FormulaC30H30Cl2N2O6
Molecular Weight585.48 g/mol
Exact Mass584.15
IUPAC Name(Z)-3-(2,6-dichlorophenyl)-3-(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C(=C/C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C30H30Cl2N2O6/c1-37-21-10-8-19(9-11-21)22(28-23(31)6-5-7-24(28)32)18-27(35)33-12-14-34(15-13-33)30(36)20-16-25(38-2)29(40-4)26(17-20)39-3/h5-11,16-18H,12-15H2,1-4H3/b22-18-
InChIKeyAPLYSIAQRYNIMI-PYCFMQQDSA-N
XLogP5.44
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.48
LogP ≤ 55.44
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

3,3-bis(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 19421626
[4-[4-[(E)-3-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-2,6-dimethoxyphenyl] acetate
CID 19421683
3,3-bis(4-fluorophenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 15230543
(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-chloro-5-methylphenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 54300365
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 108544165
(E)-3-(3,5-difluorophenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 67731425
(E)-3-phenyl-3-(3-propoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 19421663
(E)-3-(3,4-dipropoxyphenyl)-3-phenyl-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 19421610
2-(4-methoxyphenoxy)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethanone
CID 2877882
(3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 55556525
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,6-dichlorophenyl)-3-(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-(2,6-dichlorophenyl)-3-(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one (CID 19421547) is (Z)-3-(2,6-dichlorophenyl)-3-(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(2,6-dichlorophenyl)-3-(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(2,6-dichlorophenyl)-3-(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one is COc1ccc(/C(=C/C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c2c(Cl)cccc2Cl)cc1.
What is the InChIKey of (Z)-3-(2,6-dichlorophenyl)-3-(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is APLYSIAQRYNIMI-PYCFMQQDSA-N. The full InChI is InChI=1S/C30H30Cl2N2O6/c1-37-21-10-8-19(9-11-21)22(28-23(31)6-5-7-24(28)32)18-27(35)33-12-14-34(15-13-33)30(36)20-16-25(38-2)29(40-4)26(17-20)39-3/h5-11,16-18H,12-15H2,1-4H3/b22-18-.
What are the key properties of (Z)-3-(2,6-dichlorophenyl)-3-(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
(Z)-3-(2,6-dichlorophenyl)-3-(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 585.48 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,6-dichlorophenyl)-3-(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 19421547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).