N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline

C23H23ClFNO3 — CID 66542257

IUPACN-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
SMILESCCOc1cc(CNc2ccc(OC)cc2)c(Cl)cc1OCc1ccc(F)cc1
InChIInChI=1S/C23H23ClFNO3/c1-3-28-22-12-17(14-26-19-8-10-20(27-2)11-9-19)21(24)13-23(22)29-15-16-4-6-18(25)7-5-16/h4-13,26H,3,14-15H2,1-2H3
InChIKeyOHKVVVBKXPILQL-UHFFFAOYSA-N
MW415.89 g/mol
LogP6.08
Rot. Bonds9

About N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline

N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline (PubChem CID 66542257) has the molecular formula C23H23ClFNO3 and a molecular weight of 415.89 g/mol. Its IUPAC name is N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
PubChem CID66542257
Molecular FormulaC23H23ClFNO3
Molecular Weight415.89 g/mol
Exact Mass415.14
IUPAC NameN-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
SMILESCCOc1cc(CNc2ccc(OC)cc2)c(Cl)cc1OCc1ccc(F)cc1
InChIInChI=1S/C23H23ClFNO3/c1-3-28-22-12-17(14-26-19-8-10-20(27-2)11-9-19)21(24)13-23(22)29-15-16-4-6-18(25)7-5-16/h4-13,26H,3,14-15H2,1-2H3
InChIKeyOHKVVVBKXPILQL-UHFFFAOYSA-N
XLogP6.08
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.89
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline
CID 66542323
5-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 66542410
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66541127
4-chloro-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 66539636
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline
CID 66540256
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540113
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-fluoroaniline
CID 66540399
1-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 66531113
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
CID 66541120
3,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540699
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methoxyaniline
CID 66540309
3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
CID 66540683

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline?
The IUPAC name of N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline (CID 66542257) is N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline.
What is the SMILES notation for N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline?
The canonical SMILES for N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline is CCOc1cc(CNc2ccc(OC)cc2)c(Cl)cc1OCc1ccc(F)cc1.
What is the InChIKey of N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline?
The InChIKey is OHKVVVBKXPILQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFNO3/c1-3-28-22-12-17(14-26-19-8-10-20(27-2)11-9-19)21(24)13-23(22)29-15-16-4-6-18(25)7-5-16/h4-13,26H,3,14-15H2,1-2H3.
What are the key properties of N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline?
N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline has a molecular weight of 415.89 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline is sourced from PubChem (CID 66542257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).