1-butyl-4-[4-(prop-2-enoxymethyl)phenyl]benzene

C20H24O — CID 67893959

IUPAC1-butyl-4-[4-(prop-2-enoxymethyl)phenyl]benzene
SMILESC=CCOCc1ccc(-c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C20H24O/c1-3-5-6-17-7-11-19(12-8-17)20-13-9-18(10-14-20)16-21-15-4-2/h4,7-14H,2-3,5-6,15-16H2,1H3
InChIKeyGFQNMPUVRCXTQZ-UHFFFAOYSA-N
MW280.41 g/mol
LogP5.40
Rot. Bonds8

About 1-butyl-4-[4-(prop-2-enoxymethyl)phenyl]benzene

1-butyl-4-[4-(prop-2-enoxymethyl)phenyl]benzene (PubChem CID 67893959) has the molecular formula C20H24O and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-butyl-4-[4-(prop-2-enoxymethyl)phenyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[4-(prop-2-enoxymethyl)phenyl]benzene
PubChem CID67893959
Molecular FormulaC20H24O
Molecular Weight280.41 g/mol
Exact Mass280.18
IUPAC Name1-butyl-4-[4-(prop-2-enoxymethyl)phenyl]benzene
SMILESC=CCOCc1ccc(-c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C20H24O/c1-3-5-6-17-7-11-19(12-8-17)20-13-9-18(10-14-20)16-21-15-4-2/h4,7-14H,2-3,5-6,15-16H2,1H3
InChIKeyGFQNMPUVRCXTQZ-UHFFFAOYSA-N
XLogP5.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.41
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-butyl-4-[4-(prop-2-enoxymethyl)phenyl]benzene 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

1-butyl-4-[(4-butylphenyl)methoxymethyl]benzene
CID 21471119
N-methyl-2-[4-(prop-2-enoxymethyl)phenyl]ethanamine
CID 105348927
1-decyl-4-[(4-decylphenyl)methoxymethyl]benzene
CID 154488983
1-(2-methylbutyl)-4-(prop-2-enoxymethyl)benzene
CID 21058844
1-butyl-4-(4-ethylphenyl)benzene;ethane
CID 145367281
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-butyl-4-(2-phenylmethoxyethyl)benzene
CID 137452332
1-butyl-4-(4-chlorophenyl)benzene
CID 71329795
1-butyl-4-phenylbenzene;ethane
CID 143743409
2-(4-butylphenyl)-5-[4-(4-ethenylphenyl)phenyl]-1,3,4-oxadiazole
CID 163686771
1-(butoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]phenyl]phenyl]benzene
CID 67677624
1-pentyl-4-prop-2-enylbenzene
CID 24721930

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-(prop-2-enoxymethyl)phenyl]benzene?
The IUPAC name of 1-butyl-4-[4-(prop-2-enoxymethyl)phenyl]benzene (CID 67893959) is 1-butyl-4-[4-(prop-2-enoxymethyl)phenyl]benzene.
What is the SMILES notation for 1-butyl-4-[4-(prop-2-enoxymethyl)phenyl]benzene?
The canonical SMILES for 1-butyl-4-[4-(prop-2-enoxymethyl)phenyl]benzene is C=CCOCc1ccc(-c2ccc(CCCC)cc2)cc1.
What is the InChIKey of 1-butyl-4-[4-(prop-2-enoxymethyl)phenyl]benzene?
The InChIKey is GFQNMPUVRCXTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O/c1-3-5-6-17-7-11-19(12-8-17)20-13-9-18(10-14-20)16-21-15-4-2/h4,7-14H,2-3,5-6,15-16H2,1H3.
What are the key properties of 1-butyl-4-[4-(prop-2-enoxymethyl)phenyl]benzene?
1-butyl-4-[4-(prop-2-enoxymethyl)phenyl]benzene has a molecular weight of 280.41 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-(prop-2-enoxymethyl)phenyl]benzene is sourced from PubChem (CID 67893959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).