2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-methylquinoline-4-carbaldehyde

C28H26FNO2 — CID 170149077

IUPAC2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-methylquinoline-4-carbaldehyde
SMILESCCCCCOc1ccc(-c2ccc(-c3cc(C=O)c4cc(C)ccc4n3)cc2F)cc1
InChIInChI=1S/C28H26FNO2/c1-3-4-5-14-32-23-10-7-20(8-11-23)24-12-9-21(16-26(24)29)28-17-22(18-31)25-15-19(2)6-13-27(25)30-28/h6-13,15-18H,3-5,14H2,1-2H3
InChIKeyNUHDMTWMCACDMR-UHFFFAOYSA-N
MW427.52 g/mol
LogP7.40
Rot. Bonds8

About 2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-methylquinoline-4-carbaldehyde

2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-methylquinoline-4-carbaldehyde (PubChem CID 170149077) has the molecular formula C28H26FNO2 and a molecular weight of 427.52 g/mol. Its IUPAC name is 2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-methylquinoline-4-carbaldehyde.

Molecular Properties

Compound Name2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-methylquinoline-4-carbaldehyde
PubChem CID170149077
Molecular FormulaC28H26FNO2
Molecular Weight427.52 g/mol
Exact Mass427.19
IUPAC Name2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-methylquinoline-4-carbaldehyde
SMILESCCCCCOc1ccc(-c2ccc(-c3cc(C=O)c4cc(C)ccc4n3)cc2F)cc1
InChIInChI=1S/C28H26FNO2/c1-3-4-5-14-32-23-10-7-20(8-11-23)24-12-9-21(16-26(24)29)28-17-22(18-31)25-15-19(2)6-13-27(25)30-28/h6-13,15-18H,3-5,14H2,1-2H3
InChIKeyNUHDMTWMCACDMR-UHFFFAOYSA-N
XLogP7.40
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-methylquinoline-4-carbaldehyde 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

2-[4-(4-butoxyphenyl)-3-fluorophenyl]-6-fluoro-4-methylquinoline
CID 170148996
2-[4-[4-(dimethylamino)phenyl]-3-fluorophenyl]-6-methylquinoline-4-carbaldehyde
CID 170149113
6-fluoro-2-[3-fluoro-4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid
CID 156547298
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905
2-[2-fluoro-4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole
CID 177420166
2-(2-fluoro-4-pentoxyphenyl)-5-methylpyridine
CID 19101340
3-fluoro-4-(4-octoxyphenyl)phenol
CID 19430943
2-(2-fluoro-4-octoxyphenyl)-5-methylpyridine
CID 19768408
2-(4-hexoxyphenyl)-4-methyl-1-[(E)-prop-1-enyl]benzene
CID 170925492
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane
CID 160801660
4-(difluoromethoxy)-2-fluoro-1-[4-(4-hexoxyphenyl)phenyl]benzene
CID 54231348

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-methylquinoline-4-carbaldehyde?
The IUPAC name of 2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-methylquinoline-4-carbaldehyde (CID 170149077) is 2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-methylquinoline-4-carbaldehyde.
What is the SMILES notation for 2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-methylquinoline-4-carbaldehyde?
The canonical SMILES for 2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-methylquinoline-4-carbaldehyde is CCCCCOc1ccc(-c2ccc(-c3cc(C=O)c4cc(C)ccc4n3)cc2F)cc1.
What is the InChIKey of 2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-methylquinoline-4-carbaldehyde?
The InChIKey is NUHDMTWMCACDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO2/c1-3-4-5-14-32-23-10-7-20(8-11-23)24-12-9-21(16-26(24)29)28-17-22(18-31)25-15-19(2)6-13-27(25)30-28/h6-13,15-18H,3-5,14H2,1-2H3.
What are the key properties of 2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-methylquinoline-4-carbaldehyde?
2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-methylquinoline-4-carbaldehyde has a molecular weight of 427.52 g/mol, XLogP of 7.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-methylquinoline-4-carbaldehyde is sourced from PubChem (CID 170149077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).