(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[2-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]but-3-en-2-one

C29H32N2O4 — CID 58387247

IUPAC(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[2-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]but-3-en-2-one
SMILESCOc1ccc(/C=C/C(=O)Cc2ccccc2COc2ccccc2N2CCN(C)CC2)cc1O
InChIInChI=1S/C29H32N2O4/c1-30-15-17-31(18-16-30)26-9-5-6-10-28(26)35-21-24-8-4-3-7-23(24)20-25(32)13-11-22-12-14-29(34-2)27(33)19-22/h3-14,19,33H,15-18,20-21H2,1-2H3/b13-11+
InChIKeyQJFAHCCOTSYNTG-ACCUITESSA-N
MW472.59 g/mol
LogP4.56
Rot. Bonds9

About (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[2-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]but-3-en-2-one

(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[2-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]but-3-en-2-one (PubChem CID 58387247) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[2-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[2-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]but-3-en-2-one
PubChem CID58387247
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[2-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]but-3-en-2-one
SMILESCOc1ccc(/C=C/C(=O)Cc2ccccc2COc2ccccc2N2CCN(C)CC2)cc1O
InChIInChI=1S/C29H32N2O4/c1-30-15-17-31(18-16-30)26-9-5-6-10-28(26)35-21-24-8-4-3-7-23(24)20-25(32)13-11-22-12-14-29(34-2)27(33)19-22/h3-14,19,33H,15-18,20-21H2,1-2H3/b13-11+
InChIKeyQJFAHCCOTSYNTG-ACCUITESSA-N
XLogP4.56
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one;hydrochloride
CID 157440602
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]prop-2-enamide
CID 67338219
(E)-1-(3-chloro-2-phenylmethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)but-3-en-2-one
CID 58387418
tert-butyl 4-[3-[[2-[(E)-4-(3-acetyloxy-4-methoxyphenyl)-2-oxobut-3-enyl]phenyl]methoxy]phenyl]piperazine-1-carboxylate
CID 58387294
[2-methoxy-5-[(E)-4-[2-(methoxymethyl)phenyl]-3-oxobut-1-enyl]phenyl] acetate
CID 58387303
1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553890
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
CID 56517524
(1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552536
1-(3-hydroxy-4-methoxyphenyl)-7-naphthalen-2-ylhepta-1,6-diene-3,5-dione
CID 68550038
(1E,6E)-1-(2,3-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68547475
(E)-4-(2-chloro-3-hydroxy-4-methoxyphenyl)-1-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one
CID 58387348
(E)-4-(4-fluoro-3-hydroxyphenyl)-1-[2-(phenoxymethyl)phenyl]but-3-en-2-one
CID 58387430

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[2-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[2-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]but-3-en-2-one (CID 58387247) is (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[2-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[2-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[2-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]but-3-en-2-one is COc1ccc(/C=C/C(=O)Cc2ccccc2COc2ccccc2N2CCN(C)CC2)cc1O.
What is the InChIKey of (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[2-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]but-3-en-2-one?
The InChIKey is QJFAHCCOTSYNTG-ACCUITESSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-30-15-17-31(18-16-30)26-9-5-6-10-28(26)35-21-24-8-4-3-7-23(24)20-25(32)13-11-22-12-14-29(34-2)27(33)19-22/h3-14,19,33H,15-18,20-21H2,1-2H3/b13-11+.
What are the key properties of (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[2-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]but-3-en-2-one?
(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[2-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]but-3-en-2-one has a molecular weight of 472.59 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[2-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 58387247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).