1-(4-butylphenyl)-2-(4-chlorobenzenecarboximidoyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one

C25H25ClN2O2 — CID 123623861

IUPAC1-(4-butylphenyl)-2-(4-chlorobenzenecarboximidoyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one
SMILES[H]/N=C(\c1ccc(Cl)cc1)C(C(=O)c1ccc(CCCC)cc1)C(O)c1cccnc1
InChIInChI=1S/C25H25ClN2O2/c1-2-3-5-17-7-9-19(10-8-17)24(29)22(25(30)20-6-4-15-28-16-20)23(27)18-11-13-21(26)14-12-18/h4,6-16,22,25,27,30H,2-3,5H2,1H3/b27-23+
InChIKeySNHQETLGTMAOIW-SLEBQGDGSA-N
MW420.94 g/mol
LogP5.68
Rot. Bonds9

About 1-(4-butylphenyl)-2-(4-chlorobenzenecarboximidoyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one

1-(4-butylphenyl)-2-(4-chlorobenzenecarboximidoyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one (PubChem CID 123623861) has the molecular formula C25H25ClN2O2 and a molecular weight of 420.94 g/mol. Its IUPAC name is 1-(4-butylphenyl)-2-(4-chlorobenzenecarboximidoyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-butylphenyl)-2-(4-chlorobenzenecarboximidoyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one
PubChem CID123623861
Molecular FormulaC25H25ClN2O2
Molecular Weight420.94 g/mol
Exact Mass420.16
IUPAC Name1-(4-butylphenyl)-2-(4-chlorobenzenecarboximidoyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one
SMILES[H]/N=C(\c1ccc(Cl)cc1)C(C(=O)c1ccc(CCCC)cc1)C(O)c1cccnc1
InChIInChI=1S/C25H25ClN2O2/c1-2-3-5-17-7-9-19(10-8-17)24(29)22(25(30)20-6-4-15-28-16-20)23(27)18-11-13-21(26)14-12-18/h4,6-16,22,25,27,30H,2-3,5H2,1H3/b27-23+
InChIKeySNHQETLGTMAOIW-SLEBQGDGSA-N
XLogP5.68
TPSA74.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(4-butylphenyl)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one
CID 153035256
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(2S)-2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone
CID 99717814
2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone;hydrobromide
CID 22282232
(4-propylphenyl)-pyridin-3-ylmethanol
CID 61087023
3-[1-chloro-2-(4-chlorophenyl)ethyl]pyridine
CID 63016477
1-(4-chlorophenyl)-2-phenylbutan-1-imine
CID 143568831
N-[2-(4-chlorophenyl)-1-hydroxy-2-oxoethyl]pyridine-3-carboxamide
CID 3039041
N-[(4-chlorophenyl)methyl]-N-pentyl-3-pyridin-3-ylpropanamide
CID 78807864
N-[2-(4-chlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)-2-pyridin-3-ylacetamide
CID 177383040
1-[(4-chlorophenyl)methyl]-3-(4-heptylphenyl)-1-(pyridin-3-ylmethyl)urea
CID 2726719
2-(4-chlorophenoxy)-1-pyridin-3-ylhexan-1-one
CID 19817135

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-2-(4-chlorobenzenecarboximidoyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-(4-butylphenyl)-2-(4-chlorobenzenecarboximidoyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one (CID 123623861) is 1-(4-butylphenyl)-2-(4-chlorobenzenecarboximidoyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-(4-butylphenyl)-2-(4-chlorobenzenecarboximidoyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-(4-butylphenyl)-2-(4-chlorobenzenecarboximidoyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one is [H]/N=C(\c1ccc(Cl)cc1)C(C(=O)c1ccc(CCCC)cc1)C(O)c1cccnc1.
What is the InChIKey of 1-(4-butylphenyl)-2-(4-chlorobenzenecarboximidoyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one?
The InChIKey is SNHQETLGTMAOIW-SLEBQGDGSA-N. The full InChI is InChI=1S/C25H25ClN2O2/c1-2-3-5-17-7-9-19(10-8-17)24(29)22(25(30)20-6-4-15-28-16-20)23(27)18-11-13-21(26)14-12-18/h4,6-16,22,25,27,30H,2-3,5H2,1H3/b27-23+.
What are the key properties of 1-(4-butylphenyl)-2-(4-chlorobenzenecarboximidoyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one?
1-(4-butylphenyl)-2-(4-chlorobenzenecarboximidoyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one has a molecular weight of 420.94 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-2-(4-chlorobenzenecarboximidoyl)-3-hydroxy-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 123623861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).