5-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-5-oxopentanenitrile

C23H25NO4 — CID 15098201

IUPAC5-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-5-oxopentanenitrile
SMILESCCCc1c(COc2ccc(C(=O)CCCC#N)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H25NO4/c1-3-6-21-18(10-13-20(16(2)25)23(21)27)15-28-19-11-8-17(9-12-19)22(26)7-4-5-14-24/h8-13,27H,3-7,15H2,1-2H3
InChIKeyDLOPCPIYFYGGKH-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.00
Rot. Bonds10

About 5-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-5-oxopentanenitrile

5-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-5-oxopentanenitrile (PubChem CID 15098201) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 5-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-5-oxopentanenitrile.

Molecular Properties

Compound Name5-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-5-oxopentanenitrile
PubChem CID15098201
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name5-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-5-oxopentanenitrile
SMILESCCCc1c(COc2ccc(C(=O)CCCC#N)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H25NO4/c1-3-6-21-18(10-13-20(16(2)25)23(21)27)15-28-19-11-8-17(9-12-19)22(26)7-4-5-14-24/h8-13,27H,3-7,15H2,1-2H3
InChIKeyDLOPCPIYFYGGKH-UHFFFAOYSA-N
XLogP5.00
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-4-(2H-tetrazol-5-yl)butan-1-one
CID 14625913
2-[5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methyl]tetrazol-1-yl]acetonitrile
CID 14458188
4-[(4-benzoyl-3-hydroxy-2-propylphenyl)methoxy]benzoic acid
CID 15682702
1-[4-[[4-[2-(3-bromopropyl)tetrazol-5-yl]phenoxy]methyl]-2-hydroxy-3-propylphenyl]ethanone
CID 14458183
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
1-[2-hydroxy-4-(4-hydroxybutoxymethyl)-3-propylphenyl]ethanone
CID 15682684
disodium;(5Z)-5-[[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;hydride
CID 173285019
4-[(E)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)prop-1-enyl]benzonitrile
CID 13458140
4-(4-cyanobutanoyl)benzonitrile
CID 24723827
6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid
CID 54293706
methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 10620999
5-(4-acetyl-3-hydroxyphenoxy)pentanenitrile
CID 15747299

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-5-oxopentanenitrile?
The IUPAC name of 5-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-5-oxopentanenitrile (CID 15098201) is 5-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-5-oxopentanenitrile.
What is the SMILES notation for 5-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-5-oxopentanenitrile?
The canonical SMILES for 5-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-5-oxopentanenitrile is CCCc1c(COc2ccc(C(=O)CCCC#N)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 5-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-5-oxopentanenitrile?
The InChIKey is DLOPCPIYFYGGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-3-6-21-18(10-13-20(16(2)25)23(21)27)15-28-19-11-8-17(9-12-19)22(26)7-4-5-14-24/h8-13,27H,3-7,15H2,1-2H3.
What are the key properties of 5-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-5-oxopentanenitrile?
5-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-5-oxopentanenitrile has a molecular weight of 379.46 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-5-oxopentanenitrile is sourced from PubChem (CID 15098201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).