(E)-1-(3,4-dimethoxyphenyl)-7-pyridin-3-ylhept-4-en-3-one

C20H23NO3 — CID 53357194

IUPAC(E)-1-(3,4-dimethoxyphenyl)-7-pyridin-3-ylhept-4-en-3-one
SMILESCOc1ccc(CCC(=O)/C=C/CCc2cccnc2)cc1OC
InChIInChI=1S/C20H23NO3/c1-23-19-12-10-16(14-20(19)24-2)9-11-18(22)8-4-3-6-17-7-5-13-21-15-17/h4-5,7-8,10,12-15H,3,6,9,11H2,1-2H3/b8-4+
InChIKeyFKNBPRLIXYDPEI-XBXARRHUSA-N
MW325.41 g/mol
LogP3.79
Rot. Bonds9

About (E)-1-(3,4-dimethoxyphenyl)-7-pyridin-3-ylhept-4-en-3-one

(E)-1-(3,4-dimethoxyphenyl)-7-pyridin-3-ylhept-4-en-3-one (PubChem CID 53357194) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-7-pyridin-3-ylhept-4-en-3-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-7-pyridin-3-ylhept-4-en-3-one
PubChem CID53357194
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-7-pyridin-3-ylhept-4-en-3-one
SMILESCOc1ccc(CCC(=O)/C=C/CCc2cccnc2)cc1OC
InChIInChI=1S/C20H23NO3/c1-23-19-12-10-16(14-20(19)24-2)9-11-18(22)8-4-3-6-17-7-5-13-21-15-17/h4-5,7-8,10,12-15H,3,6,9,11H2,1-2H3/b8-4+
InChIKeyFKNBPRLIXYDPEI-XBXARRHUSA-N
XLogP3.79
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 91715816
N-[(3,4-dimethoxyphenyl)methyl]-3-pyridin-3-ylpropanamide
CID 9269124
(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 5318568
3-(3,4-dimethoxyphenyl)-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]propanamide
CID 112993071
3-(3,4-dimethoxyphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 34425823
N-[(3,4-dimethoxyphenyl)methyl]-N'-(pyridin-3-ylmethyl)propanediamide
CID 108947614
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111214545
(E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 10130870
N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide;hydrochloride
CID 110755852
12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid
CID 85050083
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
ethyl (E)-12-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]-10-oxododec-8-enoate
CID 58685901

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-7-pyridin-3-ylhept-4-en-3-one?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-7-pyridin-3-ylhept-4-en-3-one (CID 53357194) is (E)-1-(3,4-dimethoxyphenyl)-7-pyridin-3-ylhept-4-en-3-one.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-7-pyridin-3-ylhept-4-en-3-one?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-7-pyridin-3-ylhept-4-en-3-one is COc1ccc(CCC(=O)/C=C/CCc2cccnc2)cc1OC.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-7-pyridin-3-ylhept-4-en-3-one?
The InChIKey is FKNBPRLIXYDPEI-XBXARRHUSA-N. The full InChI is InChI=1S/C20H23NO3/c1-23-19-12-10-16(14-20(19)24-2)9-11-18(22)8-4-3-6-17-7-5-13-21-15-17/h4-5,7-8,10,12-15H,3,6,9,11H2,1-2H3/b8-4+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-7-pyridin-3-ylhept-4-en-3-one?
(E)-1-(3,4-dimethoxyphenyl)-7-pyridin-3-ylhept-4-en-3-one has a molecular weight of 325.41 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethoxyphenyl)-7-pyridin-3-ylhept-4-en-3-one is sourced from PubChem (CID 53357194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).