3-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-4-methoxybenzaldehyde

C23H22FNO3 — CID 88939638

IUPAC3-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1CN(C)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C23H22FNO3/c1-25(15-19-13-18(16-26)5-12-23(19)27-2)14-17-3-8-21(9-4-17)28-22-10-6-20(24)7-11-22/h3-13,16H,14-15H2,1-2H3
InChIKeyDOWPYWTWYMYMJT-UHFFFAOYSA-N
MW379.43 g/mol
LogP5.07
Rot. Bonds8

About 3-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-4-methoxybenzaldehyde

3-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-4-methoxybenzaldehyde (PubChem CID 88939638) has the molecular formula C23H22FNO3 and a molecular weight of 379.43 g/mol. Its IUPAC name is 3-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-4-methoxybenzaldehyde
PubChem CID88939638
Molecular FormulaC23H22FNO3
Molecular Weight379.43 g/mol
Exact Mass379.16
IUPAC Name3-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1CN(C)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C23H22FNO3/c1-25(15-19-13-18(16-26)5-12-23(19)27-2)14-17-3-8-21(9-4-17)28-22-10-6-20(24)7-11-22/h3-13,16H,14-15H2,1-2H3
InChIKeyDOWPYWTWYMYMJT-UHFFFAOYSA-N
XLogP5.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.43
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(dimethylamino)methyl]-4-methoxybenzaldehyde
CID 3159838
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]acetaldehyde
CID 115223032
4-methoxy-3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]benzaldehyde
CID 81057200
4-(4-fluorophenoxy)benzaldehyde
CID 3856802
3-[(3-fluorophenoxy)methyl]-4-methoxybenzaldehyde
CID 3503454
(4-formyl-2-methoxyphenyl) 4-fluorobenzoate
CID 766120
4-(4-fluorophenoxy)-2-methoxybenzaldehyde
CID 174997678
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]ethanethiol
CID 115224056
3-(4-fluorophenyl)-4-methoxybenzaldehyde
CID 22391234
3-[(2-fluorophenoxy)methyl]-4-methoxybenzaldehyde
CID 818604
4-methoxy-3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzaldehyde
CID 63273928
4-[[4-(hydroxymethoxy)phenyl]methoxy]-3-methoxybenzaldehyde
CID 168793636

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-4-methoxybenzaldehyde (CID 88939638) is 3-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1CN(C)Cc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 3-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-4-methoxybenzaldehyde?
The InChIKey is DOWPYWTWYMYMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO3/c1-25(15-19-13-18(16-26)5-12-23(19)27-2)14-17-3-8-21(9-4-17)28-22-10-6-20(24)7-11-22/h3-13,16H,14-15H2,1-2H3.
What are the key properties of 3-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-4-methoxybenzaldehyde?
3-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-4-methoxybenzaldehyde has a molecular weight of 379.43 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(4-fluorophenoxy)phenyl]methyl-methylamino]methyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 88939638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).