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

C31H34N2O7 — CID 19421626

IUPAC3,3-bis(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=CC(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H34N2O7/c1-36-24-10-6-21(7-11-24)26(22-8-12-25(37-2)13-9-22)20-29(34)32-14-16-33(17-15-32)31(35)23-18-27(38-3)30(40-5)28(19-23)39-4/h6-13,18-20H,14-17H2,1-5H3
InChIKeyFEYVYBCBQAWYBR-UHFFFAOYSA-N
MW546.62 g/mol
LogP4.15
Rot. Bonds9

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

3,3-bis(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 19421626) has the molecular formula C31H34N2O7 and a molecular weight of 546.62 g/mol. Its IUPAC name is 3,3-bis(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3,3-bis(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID19421626
Molecular FormulaC31H34N2O7
Molecular Weight546.62 g/mol
Exact Mass546.24
IUPAC Name3,3-bis(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=CC(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H34N2O7/c1-36-24-10-6-21(7-11-24)26(22-8-12-25(37-2)13-9-22)20-29(34)32-14-16-33(17-15-32)31(35)23-18-27(38-3)30(40-5)28(19-23)39-4/h6-13,18-20H,14-17H2,1-5H3
InChIKeyFEYVYBCBQAWYBR-UHFFFAOYSA-N
XLogP4.15
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
(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
(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-chloro-5-methylphenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 54300365
[4-[4-[(E)-3-(2-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-2,6-dimethoxyphenyl] acetate
CID 19421683
(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
2-(4-methoxyphenoxy)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethanone
CID 2877882
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
ethyl [4-[4-(3,4,5-trimethoxybenzoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108929525
(3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 55556525

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3,3-bis(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one (CID 19421626) is 3,3-bis(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3,3-bis(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3,3-bis(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one is COc1ccc(C(=CC(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3,3-bis(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is FEYVYBCBQAWYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O7/c1-36-24-10-6-21(7-11-24)26(22-8-12-25(37-2)13-9-22)20-29(34)32-14-16-33(17-15-32)31(35)23-18-27(38-3)30(40-5)28(19-23)39-4/h6-13,18-20H,14-17H2,1-5H3.
What are the key properties of 3,3-bis(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
3,3-bis(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 546.62 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 19421626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).