2-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile

C24H22N2O4 — CID 59599533

IUPAC2-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile
SMILESCCCc1c(OCc2ccc(Oc3ncccc3C#N)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H22N2O4/c1-3-5-21-22(12-11-20(16(2)27)23(21)28)29-15-17-7-9-19(10-8-17)30-24-18(14-25)6-4-13-26-24/h4,6-13,28H,3,5,15H2,1-2H3
InChIKeyKKBDKKKPKRRUIO-UHFFFAOYSA-N
MW402.45 g/mol
LogP5.19
Rot. Bonds8

About 2-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile

2-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile (PubChem CID 59599533) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile
PubChem CID59599533
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name2-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile
SMILESCCCc1c(OCc2ccc(Oc3ncccc3C#N)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H22N2O4/c1-3-5-21-22(12-11-20(16(2)27)23(21)28)29-15-17-7-9-19(10-8-17)30-24-18(14-25)6-4-13-26-24/h4,6-13,28H,3,5,15H2,1-2H3
InChIKeyKKBDKKKPKRRUIO-UHFFFAOYSA-N
XLogP5.19
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile
CID 59599579
3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate
CID 13368612
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile
CID 66699549
1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 13368603
1-[4-[[3-(4-aminophenoxy)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 89089146
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile
CID 66699598
1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 59599539
3-[1-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]ethenyl]benzonitrile;3-[1-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]ethenyl]benzonitrile
CID 158824847
1-[2-hydroxy-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]methoxy]phenyl]ethanone
CID 13368616
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
ethyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-cyanoprop-2-enoate
CID 139776290
2-[4-(aminomethyl)phenoxy]pyridine-3-carbonitrile
CID 106485600

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile (CID 59599533) is 2-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile is CCCc1c(OCc2ccc(Oc3ncccc3C#N)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 2-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile?
The InChIKey is KKBDKKKPKRRUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-3-5-21-22(12-11-20(16(2)27)23(21)28)29-15-17-7-9-19(10-8-17)30-24-18(14-25)6-4-13-26-24/h4,6-13,28H,3,5,15H2,1-2H3.
What are the key properties of 2-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile?
2-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile has a molecular weight of 402.45 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 59599533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).