(E)-1-(2,6-dimethoxyphenyl)-3-[6-hydroxy-2,4-dimethoxy-3-(1-methylpiperidin-4-yl)phenyl]prop-2-en-1-one

C25H31NO6 — CID 86272954

IUPAC(E)-1-(2,6-dimethoxyphenyl)-3-[6-hydroxy-2,4-dimethoxy-3-(1-methylpiperidin-4-yl)phenyl]prop-2-en-1-one
SMILESCOc1cccc(OC)c1C(=O)/C=C/c1c(O)cc(OC)c(C2CCN(C)CC2)c1OC
InChIInChI=1S/C25H31NO6/c1-26-13-11-16(12-14-26)23-22(31-4)15-19(28)17(25(23)32-5)9-10-18(27)24-20(29-2)7-6-8-21(24)30-3/h6-10,15-16,28H,11-14H2,1-5H3/b10-9+
InChIKeyPMXRGGJNFDPWNP-MDZDMXLPSA-N
MW441.52 g/mol
LogP4.13
Rot. Bonds8

About (E)-1-(2,6-dimethoxyphenyl)-3-[6-hydroxy-2,4-dimethoxy-3-(1-methylpiperidin-4-yl)phenyl]prop-2-en-1-one

(E)-1-(2,6-dimethoxyphenyl)-3-[6-hydroxy-2,4-dimethoxy-3-(1-methylpiperidin-4-yl)phenyl]prop-2-en-1-one (PubChem CID 86272954) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is (E)-1-(2,6-dimethoxyphenyl)-3-[6-hydroxy-2,4-dimethoxy-3-(1-methylpiperidin-4-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,6-dimethoxyphenyl)-3-[6-hydroxy-2,4-dimethoxy-3-(1-methylpiperidin-4-yl)phenyl]prop-2-en-1-one
PubChem CID86272954
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name(E)-1-(2,6-dimethoxyphenyl)-3-[6-hydroxy-2,4-dimethoxy-3-(1-methylpiperidin-4-yl)phenyl]prop-2-en-1-one
SMILESCOc1cccc(OC)c1C(=O)/C=C/c1c(O)cc(OC)c(C2CCN(C)CC2)c1OC
InChIInChI=1S/C25H31NO6/c1-26-13-11-16(12-14-26)23-22(31-4)15-19(28)17(25(23)32-5)9-10-18(27)24-20(29-2)7-6-8-21(24)30-3/h6-10,15-16,28H,11-14H2,1-5H3/b10-9+
InChIKeyPMXRGGJNFDPWNP-MDZDMXLPSA-N
XLogP4.13
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,6-dimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 16754161
1-[2-hydroxy-4,6-dimethoxy-3-[(3S)-1-methylpyrrolidin-3-yl]phenyl]ethanone
CID 148573605
(E)-1-(2,6-diethoxyphenyl)-3-(2,6-dimethoxyphenyl)prop-2-en-1-one
CID 24828195
4-(4-methoxy-1-benzofuran-2-yl)-1-methylpiperidine
CID 19709996
(Z)-3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 96869545
3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 53403961
(E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 7152435
1-[2-hydroxy-4,6-dimethoxy-3-(1-methylpyrrolidin-3-yl)phenyl]ethanone;methyl acetate
CID 144686827
(E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one
CID 53472452
2-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one
CID 18797596
(E)-3-[3-[(3,4-dihydroxyphenyl)methyl]-6-hydroxy-2,4-dimethoxyphenyl]-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 53361356
3-(2,6-difluorophenyl)-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744017

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,6-dimethoxyphenyl)-3-[6-hydroxy-2,4-dimethoxy-3-(1-methylpiperidin-4-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,6-dimethoxyphenyl)-3-[6-hydroxy-2,4-dimethoxy-3-(1-methylpiperidin-4-yl)phenyl]prop-2-en-1-one (CID 86272954) is (E)-1-(2,6-dimethoxyphenyl)-3-[6-hydroxy-2,4-dimethoxy-3-(1-methylpiperidin-4-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,6-dimethoxyphenyl)-3-[6-hydroxy-2,4-dimethoxy-3-(1-methylpiperidin-4-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,6-dimethoxyphenyl)-3-[6-hydroxy-2,4-dimethoxy-3-(1-methylpiperidin-4-yl)phenyl]prop-2-en-1-one is COc1cccc(OC)c1C(=O)/C=C/c1c(O)cc(OC)c(C2CCN(C)CC2)c1OC.
What is the InChIKey of (E)-1-(2,6-dimethoxyphenyl)-3-[6-hydroxy-2,4-dimethoxy-3-(1-methylpiperidin-4-yl)phenyl]prop-2-en-1-one?
The InChIKey is PMXRGGJNFDPWNP-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H31NO6/c1-26-13-11-16(12-14-26)23-22(31-4)15-19(28)17(25(23)32-5)9-10-18(27)24-20(29-2)7-6-8-21(24)30-3/h6-10,15-16,28H,11-14H2,1-5H3/b10-9+.
What are the key properties of (E)-1-(2,6-dimethoxyphenyl)-3-[6-hydroxy-2,4-dimethoxy-3-(1-methylpiperidin-4-yl)phenyl]prop-2-en-1-one?
(E)-1-(2,6-dimethoxyphenyl)-3-[6-hydroxy-2,4-dimethoxy-3-(1-methylpiperidin-4-yl)phenyl]prop-2-en-1-one has a molecular weight of 441.52 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,6-dimethoxyphenyl)-3-[6-hydroxy-2,4-dimethoxy-3-(1-methylpiperidin-4-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 86272954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).