4-[[2-methoxy-5-[(E)-3-oxo-3-(4-piperidin-1-ylphenyl)prop-1-enyl]phenyl]methoxy]benzonitrile

C29H28N2O3 — CID 19560761

IUPAC4-[[2-methoxy-5-[(E)-3-oxo-3-(4-piperidin-1-ylphenyl)prop-1-enyl]phenyl]methoxy]benzonitrile
SMILESCOc1ccc(/C=C/C(=O)c2ccc(N3CCCCC3)cc2)cc1COc1ccc(C#N)cc1
InChIInChI=1S/C29H28N2O3/c1-33-29-16-8-22(19-25(29)21-34-27-13-5-23(20-30)6-14-27)7-15-28(32)24-9-11-26(12-10-24)31-17-3-2-4-18-31/h5-16,19H,2-4,17-18,21H2,1H3/b15-7+
InChIKeySNKKKQODUCUULA-VIZOYTHASA-N
MW452.55 g/mol
LogP6.03
Rot. Bonds8

About 4-[[2-methoxy-5-[(E)-3-oxo-3-(4-piperidin-1-ylphenyl)prop-1-enyl]phenyl]methoxy]benzonitrile

4-[[2-methoxy-5-[(E)-3-oxo-3-(4-piperidin-1-ylphenyl)prop-1-enyl]phenyl]methoxy]benzonitrile (PubChem CID 19560761) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 4-[[2-methoxy-5-[(E)-3-oxo-3-(4-piperidin-1-ylphenyl)prop-1-enyl]phenyl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[2-methoxy-5-[(E)-3-oxo-3-(4-piperidin-1-ylphenyl)prop-1-enyl]phenyl]methoxy]benzonitrile
PubChem CID19560761
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name4-[[2-methoxy-5-[(E)-3-oxo-3-(4-piperidin-1-ylphenyl)prop-1-enyl]phenyl]methoxy]benzonitrile
SMILESCOc1ccc(/C=C/C(=O)c2ccc(N3CCCCC3)cc2)cc1COc1ccc(C#N)cc1
InChIInChI=1S/C29H28N2O3/c1-33-29-16-8-22(19-25(29)21-34-27-13-5-23(20-30)6-14-27)7-15-28(32)24-9-11-26(12-10-24)31-17-3-2-4-18-31/h5-16,19H,2-4,17-18,21H2,1H3/b15-7+
InChIKeySNKKKQODUCUULA-VIZOYTHASA-N
XLogP6.03
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560834
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560763
4-[[5-[(E)-3-(4-imidazol-1-ylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methoxy]benzonitrile
CID 19569679
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 8727254
(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19541448
(E)-1-(4-hydroxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19564810
3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 2887573
4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7947742
(E)-1-(4-bromophenyl)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19541271
4-[[2-methoxy-5-[(E)-3-(1-methyl-4-nitropyrazol-3-yl)-3-oxoprop-1-enyl]phenyl]methoxy]benzonitrile
CID 19543624
(E)-1-(4-bromophenyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one
CID 19541319
(E)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560756

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-5-[(E)-3-oxo-3-(4-piperidin-1-ylphenyl)prop-1-enyl]phenyl]methoxy]benzonitrile?
The IUPAC name of 4-[[2-methoxy-5-[(E)-3-oxo-3-(4-piperidin-1-ylphenyl)prop-1-enyl]phenyl]methoxy]benzonitrile (CID 19560761) is 4-[[2-methoxy-5-[(E)-3-oxo-3-(4-piperidin-1-ylphenyl)prop-1-enyl]phenyl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[2-methoxy-5-[(E)-3-oxo-3-(4-piperidin-1-ylphenyl)prop-1-enyl]phenyl]methoxy]benzonitrile?
The canonical SMILES for 4-[[2-methoxy-5-[(E)-3-oxo-3-(4-piperidin-1-ylphenyl)prop-1-enyl]phenyl]methoxy]benzonitrile is COc1ccc(/C=C/C(=O)c2ccc(N3CCCCC3)cc2)cc1COc1ccc(C#N)cc1.
What is the InChIKey of 4-[[2-methoxy-5-[(E)-3-oxo-3-(4-piperidin-1-ylphenyl)prop-1-enyl]phenyl]methoxy]benzonitrile?
The InChIKey is SNKKKQODUCUULA-VIZOYTHASA-N. The full InChI is InChI=1S/C29H28N2O3/c1-33-29-16-8-22(19-25(29)21-34-27-13-5-23(20-30)6-14-27)7-15-28(32)24-9-11-26(12-10-24)31-17-3-2-4-18-31/h5-16,19H,2-4,17-18,21H2,1H3/b15-7+.
What are the key properties of 4-[[2-methoxy-5-[(E)-3-oxo-3-(4-piperidin-1-ylphenyl)prop-1-enyl]phenyl]methoxy]benzonitrile?
4-[[2-methoxy-5-[(E)-3-oxo-3-(4-piperidin-1-ylphenyl)prop-1-enyl]phenyl]methoxy]benzonitrile has a molecular weight of 452.55 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxy-5-[(E)-3-oxo-3-(4-piperidin-1-ylphenyl)prop-1-enyl]phenyl]methoxy]benzonitrile is sourced from PubChem (CID 19560761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).