1-(4-aminophenyl)-3-(2,6-dipropoxy-3-propylphenyl)prop-2-en-1-one

C24H31NO3 — CID 54245429

IUPAC1-(4-aminophenyl)-3-(2,6-dipropoxy-3-propylphenyl)prop-2-en-1-one
SMILESCCCOc1ccc(CCC)c(OCCC)c1C=CC(=O)c1ccc(N)cc1
InChIInChI=1S/C24H31NO3/c1-4-7-19-10-15-23(27-16-5-2)21(24(19)28-17-6-3)13-14-22(26)18-8-11-20(25)12-9-18/h8-15H,4-7,16-17,25H2,1-3H3
InChIKeyQSYMDIRZEOGEBP-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.70
Rot. Bonds11

About 1-(4-aminophenyl)-3-(2,6-dipropoxy-3-propylphenyl)prop-2-en-1-one

1-(4-aminophenyl)-3-(2,6-dipropoxy-3-propylphenyl)prop-2-en-1-one (PubChem CID 54245429) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(2,6-dipropoxy-3-propylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-(2,6-dipropoxy-3-propylphenyl)prop-2-en-1-one
PubChem CID54245429
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name1-(4-aminophenyl)-3-(2,6-dipropoxy-3-propylphenyl)prop-2-en-1-one
SMILESCCCOc1ccc(CCC)c(OCCC)c1C=CC(=O)c1ccc(N)cc1
InChIInChI=1S/C24H31NO3/c1-4-7-19-10-15-23(27-16-5-2)21(24(19)28-17-6-3)13-14-22(26)18-8-11-20(25)12-9-18/h8-15H,4-7,16-17,25H2,1-3H3
InChIKeyQSYMDIRZEOGEBP-UHFFFAOYSA-N
XLogP5.70
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dipropoxy-3-propylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 54070551
(E)-1-(4-aminophenyl)-3-(2,6-dimethoxy-3-propylphenyl)prop-2-en-1-one
CID 18178426
1-(4-aminophenyl)-3-(3,5-ditert-butyl-2-hydroxy-6-propoxyphenyl)prop-2-en-1-one
CID 54485619
4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-propylphenyl]prop-2-enoyl]-N,N-dimethylbenzamide
CID 18178798
(E)-1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propoxyphenyl)prop-2-en-1-one
CID 18179158
[4-[(E)-3-(2,6-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178046
(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152
3-(2-methyl-3,4-dipropoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54350459
(E)-1-(4-propylsulfanylphenyl)-3-(3,4,5-tripropoxyphenyl)prop-2-en-1-one
CID 19824741
1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
CID 54348512
[4-[(E)-3-(2,4-dipropoxy-5-propylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178844
1-(3,4-dipropoxyphenyl)-3-hydroxyprop-2-en-1-one
CID 28896001

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-(2,6-dipropoxy-3-propylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-aminophenyl)-3-(2,6-dipropoxy-3-propylphenyl)prop-2-en-1-one (CID 54245429) is 1-(4-aminophenyl)-3-(2,6-dipropoxy-3-propylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-aminophenyl)-3-(2,6-dipropoxy-3-propylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-aminophenyl)-3-(2,6-dipropoxy-3-propylphenyl)prop-2-en-1-one is CCCOc1ccc(CCC)c(OCCC)c1C=CC(=O)c1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-(2,6-dipropoxy-3-propylphenyl)prop-2-en-1-one?
The InChIKey is QSYMDIRZEOGEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-4-7-19-10-15-23(27-16-5-2)21(24(19)28-17-6-3)13-14-22(26)18-8-11-20(25)12-9-18/h8-15H,4-7,16-17,25H2,1-3H3.
What are the key properties of 1-(4-aminophenyl)-3-(2,6-dipropoxy-3-propylphenyl)prop-2-en-1-one?
1-(4-aminophenyl)-3-(2,6-dipropoxy-3-propylphenyl)prop-2-en-1-one has a molecular weight of 381.52 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-(2,6-dipropoxy-3-propylphenyl)prop-2-en-1-one is sourced from PubChem (CID 54245429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).