(E)-1-[4-methoxy-3-[[(Z)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one

C28H35N3O6 — CID 162120036

IUPAC(E)-1-[4-methoxy-3-[[(Z)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one
SMILESCOc1cc(OC)c(/C=C/C(=O)Cc2ccc(OC)c(N/C=C\C(=O)N3CCN(C)CC3)c2)c(OC)c1
InChIInChI=1S/C28H35N3O6/c1-30-12-14-31(15-13-30)28(33)10-11-29-24-17-20(6-9-25(24)35-3)16-21(32)7-8-23-26(36-4)18-22(34-2)19-27(23)37-5/h6-11,17-19,29H,12-16H2,1-5H3/b8-7+,11-10-
InChIKeyZHHAXLZKNPCJIN-LFOHPMNASA-N
MW509.60 g/mol
LogP3.25
Rot. Bonds11

About (E)-1-[4-methoxy-3-[[(Z)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one

(E)-1-[4-methoxy-3-[[(Z)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one (PubChem CID 162120036) has the molecular formula C28H35N3O6 and a molecular weight of 509.60 g/mol. Its IUPAC name is (E)-1-[4-methoxy-3-[[(Z)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[4-methoxy-3-[[(Z)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one
PubChem CID162120036
Molecular FormulaC28H35N3O6
Molecular Weight509.60 g/mol
Exact Mass509.25
IUPAC Name(E)-1-[4-methoxy-3-[[(Z)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one
SMILESCOc1cc(OC)c(/C=C/C(=O)Cc2ccc(OC)c(N/C=C\C(=O)N3CCN(C)CC3)c2)c(OC)c1
InChIInChI=1S/C28H35N3O6/c1-30-12-14-31(15-13-30)28(33)10-11-29-24-17-20(6-9-25(24)35-3)16-21(32)7-8-23-26(36-4)18-22(34-2)19-27(23)37-5/h6-11,17-19,29H,12-16H2,1-5H3/b8-7+,11-10-
InChIKeyZHHAXLZKNPCJIN-LFOHPMNASA-N
XLogP3.25
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1-[4-methoxy-3-[[(Z)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one with MolForge

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Related Compounds

(E)-1-[3-[[(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4-methoxyphenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one
CID 158064951
(Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 126519288
(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 155805094
(2E,4E)-5-(2,4,6-trimethoxyphenyl)-1-[4-[(2E,4E)-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienoyl]-1,4-diazepan-1-yl]penta-2,4-dien-1-one
CID 15546354
2-methoxy-N-[(1Z)-3-methylbuta-1,3-dienyl]-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline
CID 126560347
(E)-1-(3,4-dimethoxyphenyl)-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]prop-2-en-1-one
CID 126519311
3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride
CID 73452795
(E)-1-(4-chlorophenyl)-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]prop-2-en-1-one
CID 126519354
N-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944436
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
2-(2,5-dimethoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28575998
2-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110767033

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-methoxy-3-[[(Z)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one?
The IUPAC name of (E)-1-[4-methoxy-3-[[(Z)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one (CID 162120036) is (E)-1-[4-methoxy-3-[[(Z)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-1-[4-methoxy-3-[[(Z)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one?
The canonical SMILES for (E)-1-[4-methoxy-3-[[(Z)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one is COc1cc(OC)c(/C=C/C(=O)Cc2ccc(OC)c(N/C=C\C(=O)N3CCN(C)CC3)c2)c(OC)c1.
What is the InChIKey of (E)-1-[4-methoxy-3-[[(Z)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one?
The InChIKey is ZHHAXLZKNPCJIN-LFOHPMNASA-N. The full InChI is InChI=1S/C28H35N3O6/c1-30-12-14-31(15-13-30)28(33)10-11-29-24-17-20(6-9-25(24)35-3)16-21(32)7-8-23-26(36-4)18-22(34-2)19-27(23)37-5/h6-11,17-19,29H,12-16H2,1-5H3/b8-7+,11-10-.
What are the key properties of (E)-1-[4-methoxy-3-[[(Z)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one?
(E)-1-[4-methoxy-3-[[(Z)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one has a molecular weight of 509.60 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-methoxy-3-[[(Z)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 162120036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).