1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one

C23H29NO2 — CID 54348512

IUPAC1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCOc1ccc(C=CC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C23H29NO2/c1-2-3-4-5-6-7-18-26-22-15-8-19(9-16-22)10-17-23(25)20-11-13-21(24)14-12-20/h8-17H,2-7,18,24H2,1H3
InChIKeyUDZXDGQDBNWPET-UHFFFAOYSA-N
MW351.49 g/mol
LogP5.90
Rot. Bonds11

About 1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one

1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one (PubChem CID 54348512) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
PubChem CID54348512
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCOc1ccc(C=CC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C23H29NO2/c1-2-3-4-5-6-7-18-26-22-15-8-19(9-16-22)10-17-23(25)20-11-13-21(24)14-12-20/h8-17H,2-7,18,24H2,1H3
InChIKeyUDZXDGQDBNWPET-UHFFFAOYSA-N
XLogP5.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
(E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 6056566
3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
CID 70379754
1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
CID 70379377
(E)-1-(4-ethylperoxyphenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 21182429

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one (CID 54348512) is 1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one is CCCCCCCCOc1ccc(C=CC(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one?
The InChIKey is UDZXDGQDBNWPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-2-3-4-5-6-7-18-26-22-15-8-19(9-16-22)10-17-23(25)20-11-13-21(24)14-12-20/h8-17H,2-7,18,24H2,1H3.
What are the key properties of 1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one?
1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one has a molecular weight of 351.49 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54348512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).