5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-[4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]penta-2,4-dien-1-one

C39H49ClN2O8 — CID 54470719

IUPAC5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-[4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]penta-2,4-dien-1-one
SMILESCOCCOCOc1ccc(C=CC=CC(=O)N2CCN(CCOC(C)(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1OCOCCOC
InChIInChI=1S/C39H49ClN2O8/c1-39(33-10-5-4-6-11-33,34-14-16-35(40)17-15-34)50-24-23-41-19-21-42(22-20-41)38(43)12-8-7-9-32-13-18-36(48-30-46-27-25-44-2)37(29-32)49-31-47-28-26-45-3/h4-18,29H,19-28,30-31H2,1-3H3
InChIKeyXIDRDGUYHLEHFM-UHFFFAOYSA-N
MW709.28 g/mol
LogP6.03
Rot. Bonds21

About 5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-[4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]penta-2,4-dien-1-one

5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-[4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]penta-2,4-dien-1-one (PubChem CID 54470719) has the molecular formula C39H49ClN2O8 and a molecular weight of 709.28 g/mol. Its IUPAC name is 5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-[4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]penta-2,4-dien-1-one.

Molecular Properties

Compound Name5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-[4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]penta-2,4-dien-1-one
PubChem CID54470719
Molecular FormulaC39H49ClN2O8
Molecular Weight709.28 g/mol
Exact Mass708.32
IUPAC Name5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-[4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]penta-2,4-dien-1-one
SMILESCOCCOCOc1ccc(C=CC=CC(=O)N2CCN(CCOC(C)(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1OCOCCOC
InChIInChI=1S/C39H49ClN2O8/c1-39(33-10-5-4-6-11-33,34-14-16-35(40)17-15-34)50-24-23-41-19-21-42(22-20-41)38(43)12-8-7-9-32-13-18-36(48-30-46-27-25-44-2)37(29-32)49-31-47-28-26-45-3/h4-18,29H,19-28,30-31H2,1-3H3
InChIKeyXIDRDGUYHLEHFM-UHFFFAOYSA-N
XLogP6.03
TPSA88.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.28
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoic acid
CID 54184584
3-[3,5-dimethoxy-4-(2-methoxyethoxymethoxy)phenyl]-1-[4-(3-hydroxy-3-phenylpropyl)piperazin-1-yl]prop-2-en-1-one
CID 70431421
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
5-[4-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethoxy]-3-methoxyphenyl]penta-2,4-dienoic acid
CID 139715611
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 26756579
2-[2-methoxy-4-[(E)-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 36560540
1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622
(E)-1-[4-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 176945307
(E)-3-(4-methylphenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 55359738
(E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19295263
N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide
CID 141250660
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 26756650

Frequently Asked Questions

What is the IUPAC name of 5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-[4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]penta-2,4-dien-1-one?
The IUPAC name of 5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-[4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]penta-2,4-dien-1-one (CID 54470719) is 5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-[4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]penta-2,4-dien-1-one.
What is the SMILES notation for 5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-[4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]penta-2,4-dien-1-one?
The canonical SMILES for 5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-[4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]penta-2,4-dien-1-one is COCCOCOc1ccc(C=CC=CC(=O)N2CCN(CCOC(C)(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1OCOCCOC.
What is the InChIKey of 5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-[4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]penta-2,4-dien-1-one?
The InChIKey is XIDRDGUYHLEHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49ClN2O8/c1-39(33-10-5-4-6-11-33,34-14-16-35(40)17-15-34)50-24-23-41-19-21-42(22-20-41)38(43)12-8-7-9-32-13-18-36(48-30-46-27-25-44-2)37(29-32)49-31-47-28-26-45-3/h4-18,29H,19-28,30-31H2,1-3H3.
What are the key properties of 5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-[4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]penta-2,4-dien-1-one?
5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-[4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]penta-2,4-dien-1-one has a molecular weight of 709.28 g/mol, XLogP of 6.03, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]-1-[4-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]piperazin-1-yl]penta-2,4-dien-1-one is sourced from PubChem (CID 54470719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).