4-[4-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butoxy]-3-fluorobenzaldehyde

C25H24ClFO2 — CID 118085307

IUPAC4-[4-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butoxy]-3-fluorobenzaldehyde
SMILESCc1ccc(C(CCCOc2ccc(C=O)cc2F)c2cccc(Cl)c2)cc1C
InChIInChI=1S/C25H24ClFO2/c1-17-8-10-21(13-18(17)2)23(20-5-3-6-22(26)15-20)7-4-12-29-25-11-9-19(16-28)14-24(25)27/h3,5-6,8-11,13-16,23H,4,7,12H2,1-2H3
InChIKeyNFUQFWYBDVFGMD-UHFFFAOYSA-N
MW410.92 g/mol
LogP6.90
Rot. Bonds8

About 4-[4-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butoxy]-3-fluorobenzaldehyde

4-[4-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butoxy]-3-fluorobenzaldehyde (PubChem CID 118085307) has the molecular formula C25H24ClFO2 and a molecular weight of 410.92 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butoxy]-3-fluorobenzaldehyde.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butoxy]-3-fluorobenzaldehyde
PubChem CID118085307
Molecular FormulaC25H24ClFO2
Molecular Weight410.92 g/mol
Exact Mass410.14
IUPAC Name4-[4-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butoxy]-3-fluorobenzaldehyde
SMILESCc1ccc(C(CCCOc2ccc(C=O)cc2F)c2cccc(Cl)c2)cc1C
InChIInChI=1S/C25H24ClFO2/c1-17-8-10-21(13-18(17)2)23(20-5-3-6-22(26)15-20)7-4-12-29-25-11-9-19(16-28)14-24(25)27/h3,5-6,8-11,13-16,23H,4,7,12H2,1-2H3
InChIKeyNFUQFWYBDVFGMD-UHFFFAOYSA-N
XLogP6.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.92
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(4-hydroxybutoxy)benzaldehyde
CID 107689660
3-fluoro-4-(3-fluoropropoxy)benzaldehyde
CID 103850099
3-fluoro-4-(4-phenylbutoxy)benzaldehyde
CID 107689474
4-(4-chloro-2,6-dimethylphenoxy)-3-fluorobenzaldehyde
CID 29272244
4-[(1S)-4-bromo-1-(3-fluorophenyl)butyl]-1,2-dimethylbenzene
CID 125465630
2-(2-fluoro-4-formylphenoxy)ethyl acetate
CID 87179406
4-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]-3-methylbenzaldehyde;4-fluoro-3-methylbenzaldehyde
CID 178142539
3-fluoro-4-[2-(trifluoromethoxy)ethoxy]benzaldehyde
CID 107689571
4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]benzaldehyde
CID 125464999
3-fluoro-4-(2-thiophen-2-ylethoxy)benzaldehyde
CID 102670875
4-[2-(2,5-dichlorophenoxy)ethoxy]-3-methoxybenzaldehyde
CID 2899329
4-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 2283387

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butoxy]-3-fluorobenzaldehyde?
The IUPAC name of 4-[4-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butoxy]-3-fluorobenzaldehyde (CID 118085307) is 4-[4-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butoxy]-3-fluorobenzaldehyde.
What is the SMILES notation for 4-[4-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butoxy]-3-fluorobenzaldehyde?
The canonical SMILES for 4-[4-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butoxy]-3-fluorobenzaldehyde is Cc1ccc(C(CCCOc2ccc(C=O)cc2F)c2cccc(Cl)c2)cc1C.
What is the InChIKey of 4-[4-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butoxy]-3-fluorobenzaldehyde?
The InChIKey is NFUQFWYBDVFGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFO2/c1-17-8-10-21(13-18(17)2)23(20-5-3-6-22(26)15-20)7-4-12-29-25-11-9-19(16-28)14-24(25)27/h3,5-6,8-11,13-16,23H,4,7,12H2,1-2H3.
What are the key properties of 4-[4-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butoxy]-3-fluorobenzaldehyde?
4-[4-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butoxy]-3-fluorobenzaldehyde has a molecular weight of 410.92 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butoxy]-3-fluorobenzaldehyde is sourced from PubChem (CID 118085307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).