2-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-6-ethylnaphthalene-1-carbaldehyde

C29H25FO — CID 87486956

IUPAC2-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-6-ethylnaphthalene-1-carbaldehyde
SMILESC=CCCc1ccc(-c2ccc(-c3ccc4cc(CC)ccc4c3C=O)cc2F)cc1
InChIInChI=1S/C29H25FO/c1-3-5-6-21-7-10-22(11-8-21)27-16-13-24(18-29(27)30)26-15-12-23-17-20(4-2)9-14-25(23)28(26)19-31/h3,7-19H,1,4-6H2,2H3
InChIKeyMDOKLRFENSYIJR-UHFFFAOYSA-N
MW408.52 g/mol
LogP7.81
Rot. Bonds7

About 2-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-6-ethylnaphthalene-1-carbaldehyde

2-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-6-ethylnaphthalene-1-carbaldehyde (PubChem CID 87486956) has the molecular formula C29H25FO and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-6-ethylnaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name2-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-6-ethylnaphthalene-1-carbaldehyde
PubChem CID87486956
Molecular FormulaC29H25FO
Molecular Weight408.52 g/mol
Exact Mass408.19
IUPAC Name2-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-6-ethylnaphthalene-1-carbaldehyde
SMILESC=CCCc1ccc(-c2ccc(-c3ccc4cc(CC)ccc4c3C=O)cc2F)cc1
InChIInChI=1S/C29H25FO/c1-3-5-6-21-7-10-22(11-8-21)27-16-13-24(18-29(27)30)26-15-12-23-17-20(4-2)9-14-25(23)28(26)19-31/h3,7-19H,1,4-6H2,2H3
InChIKeyMDOKLRFENSYIJR-UHFFFAOYSA-N
XLogP7.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-butyl-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]naphthalene-1-carbaldehyde
CID 91201784
4-(4-but-3-enylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 118136047
1-(4-but-3-enylphenyl)-4-(4-ethylphenyl)-2-fluorobenzene;4-(4-but-3-enylphenyl)-1-(4-ethylphenyl)-2-fluorobenzene;1-(4-but-3-enylphenyl)-2-fluoro-4-(4-methylphenyl)benzene;4-(4-but-3-enylphenyl)-2-fluoro-1-(4-methylphenyl)benzene;4-(4-ethylphenyl)-2-fluoro-1-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 161078313
1-(4-but-3-enylphenyl)-N-[4-(4-ethyl-2-fluorophenyl)phenyl]methanimine
CID 139780589
7-but-3-enyl-3-(4-ethylphenyl)-1,2-difluoronaphthalene
CID 139862852
1-(4-but-3-enylphenyl)-N-[[4-(4-ethylphenyl)-3-fluorophenyl]methylideneamino]methanimine
CID 54082763
6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-(4-fluorophenyl)ethyl]naphthalene
CID 139875167
1-(4-ethylphenyl)-2-fluoro-4-(4-pent-3-enylphenyl)benzene
CID 76678385
2-but-3-enyl-6-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-3-fluorophenyl]naphthalene;2-ethyl-6-[3-fluoro-4-(4-methoxyphenyl)phenyl]naphthalene
CID 159973625
5-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-chloro-1,3-difluorobenzene
CID 59207606
4-ethyl-1-[4-(4-ethylphenyl)phenyl]-2-fluorobenzene
CID 129263989
6-but-3-enyl-1-fluoro-2-[3-fluoro-4-[2-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene
CID 87488663

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-6-ethylnaphthalene-1-carbaldehyde?
The IUPAC name of 2-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-6-ethylnaphthalene-1-carbaldehyde (CID 87486956) is 2-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-6-ethylnaphthalene-1-carbaldehyde.
What is the SMILES notation for 2-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-6-ethylnaphthalene-1-carbaldehyde?
The canonical SMILES for 2-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-6-ethylnaphthalene-1-carbaldehyde is C=CCCc1ccc(-c2ccc(-c3ccc4cc(CC)ccc4c3C=O)cc2F)cc1.
What is the InChIKey of 2-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-6-ethylnaphthalene-1-carbaldehyde?
The InChIKey is MDOKLRFENSYIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FO/c1-3-5-6-21-7-10-22(11-8-21)27-16-13-24(18-29(27)30)26-15-12-23-17-20(4-2)9-14-25(23)28(26)19-31/h3,7-19H,1,4-6H2,2H3.
What are the key properties of 2-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-6-ethylnaphthalene-1-carbaldehyde?
2-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-6-ethylnaphthalene-1-carbaldehyde has a molecular weight of 408.52 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-6-ethylnaphthalene-1-carbaldehyde is sourced from PubChem (CID 87486956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).