(E)-1-[4-chloro-2-methoxy-3-(2-methylbut-3-en-2-yl)phenyl]-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one

C27H33ClN2O3 — CID 68746678

IUPAC(E)-1-[4-chloro-2-methoxy-3-(2-methylbut-3-en-2-yl)phenyl]-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
SMILESC=CC(C)(C)c1c(Cl)ccc(C(=O)/C=C/c2ccc(OC)cc2N2CCN(C)CC2)c1OC
InChIInChI=1S/C27H33ClN2O3/c1-7-27(2,3)25-22(28)12-11-21(26(25)33-6)24(31)13-9-19-8-10-20(32-5)18-23(19)30-16-14-29(4)15-17-30/h7-13,18H,1,14-17H2,2-6H3/b13-9+
InChIKeyGATMCAUAFXRIOM-UKTHLTGXSA-N
MW469.03 g/mol
LogP5.47
Rot. Bonds8

About (E)-1-[4-chloro-2-methoxy-3-(2-methylbut-3-en-2-yl)phenyl]-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one

(E)-1-[4-chloro-2-methoxy-3-(2-methylbut-3-en-2-yl)phenyl]-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (PubChem CID 68746678) has the molecular formula C27H33ClN2O3 and a molecular weight of 469.03 g/mol. Its IUPAC name is (E)-1-[4-chloro-2-methoxy-3-(2-methylbut-3-en-2-yl)phenyl]-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-chloro-2-methoxy-3-(2-methylbut-3-en-2-yl)phenyl]-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
PubChem CID68746678
Molecular FormulaC27H33ClN2O3
Molecular Weight469.03 g/mol
Exact Mass468.22
IUPAC Name(E)-1-[4-chloro-2-methoxy-3-(2-methylbut-3-en-2-yl)phenyl]-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
SMILESC=CC(C)(C)c1c(Cl)ccc(C(=O)/C=C/c2ccc(OC)cc2N2CCN(C)CC2)c1OC
InChIInChI=1S/C27H33ClN2O3/c1-7-27(2,3)25-22(28)12-11-21(26(25)33-6)24(31)13-9-19-8-10-20(32-5)18-23(19)30-16-14-29(4)15-17-30/h7-13,18H,1,14-17H2,2-6H3/b13-9+
InChIKeyGATMCAUAFXRIOM-UKTHLTGXSA-N
XLogP5.47
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.03
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744805
1-(2-fluoro-4-methoxyphenyl)-3-[5-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68745002
(E)-1-[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 68746517
3-(2-fluoro-4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one
CID 68742637
1-(2-fluoro-4-methoxyphenyl)-3-[5-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744086
3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 68744169
(E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 10253720
1-(2-fluoro-4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68747246
(E)-3-(2-fluoro-4-methoxyphenyl)-1-[5-(2-methoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-en-1-one
CID 68746656
(E)-1-(2-fluoro-4-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one
CID 11443385
3-[3-(2-chloro-4-methoxyphenyl)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
CID 175184467
tert-butyl 4-[4-bromo-2-[3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate
CID 68745443

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-chloro-2-methoxy-3-(2-methylbut-3-en-2-yl)phenyl]-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-chloro-2-methoxy-3-(2-methylbut-3-en-2-yl)phenyl]-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (CID 68746678) is (E)-1-[4-chloro-2-methoxy-3-(2-methylbut-3-en-2-yl)phenyl]-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-chloro-2-methoxy-3-(2-methylbut-3-en-2-yl)phenyl]-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-chloro-2-methoxy-3-(2-methylbut-3-en-2-yl)phenyl]-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is C=CC(C)(C)c1c(Cl)ccc(C(=O)/C=C/c2ccc(OC)cc2N2CCN(C)CC2)c1OC.
What is the InChIKey of (E)-1-[4-chloro-2-methoxy-3-(2-methylbut-3-en-2-yl)phenyl]-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is GATMCAUAFXRIOM-UKTHLTGXSA-N. The full InChI is InChI=1S/C27H33ClN2O3/c1-7-27(2,3)25-22(28)12-11-21(26(25)33-6)24(31)13-9-19-8-10-20(32-5)18-23(19)30-16-14-29(4)15-17-30/h7-13,18H,1,14-17H2,2-6H3/b13-9+.
What are the key properties of (E)-1-[4-chloro-2-methoxy-3-(2-methylbut-3-en-2-yl)phenyl]-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
(E)-1-[4-chloro-2-methoxy-3-(2-methylbut-3-en-2-yl)phenyl]-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 469.03 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-chloro-2-methoxy-3-(2-methylbut-3-en-2-yl)phenyl]-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 68746678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).