3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline

C22H20ClFINO2 — CID 126121690

IUPAC3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline
SMILESCOc1cc(CNc2ccc(C)c(Cl)c2)cc(I)c1OCc1ccccc1F
InChIInChI=1S/C22H20ClFINO2/c1-14-7-8-17(11-18(14)23)26-12-15-9-20(25)22(21(10-15)27-2)28-13-16-5-3-4-6-19(16)24/h3-11,26H,12-13H2,1-2H3
InChIKeyMETWVMZEAIDDHW-UHFFFAOYSA-N
MW511.76 g/mol
LogP6.59
Rot. Bonds7

About 3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline

3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline (PubChem CID 126121690) has the molecular formula C22H20ClFINO2 and a molecular weight of 511.76 g/mol. Its IUPAC name is 3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline
PubChem CID126121690
Molecular FormulaC22H20ClFINO2
Molecular Weight511.76 g/mol
Exact Mass511.02
IUPAC Name3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline
SMILESCOc1cc(CNc2ccc(C)c(Cl)c2)cc(I)c1OCc1ccccc1F
InChIInChI=1S/C22H20ClFINO2/c1-14-7-8-17(11-18(14)23)26-12-15-9-20(25)22(21(10-15)27-2)28-13-16-5-3-4-6-19(16)24/h3-11,26H,12-13H2,1-2H3
InChIKeyMETWVMZEAIDDHW-UHFFFAOYSA-N
XLogP6.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.76
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline 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

3,4-dichloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126204732
N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline
CID 126116456
4-bromo-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126211950
N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline
CID 126117400
3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5190923
3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
CID 126374039
3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-methylaniline
CID 126118020
3-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]aniline
CID 126374154
N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3,4-dimethylaniline
CID 126122097
N-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline;hydrochloride
CID 163326279
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215079
4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline
CID 126183519

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline?
The IUPAC name of 3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline (CID 126121690) is 3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline.
What is the SMILES notation for 3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline?
The canonical SMILES for 3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline is COc1cc(CNc2ccc(C)c(Cl)c2)cc(I)c1OCc1ccccc1F.
What is the InChIKey of 3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline?
The InChIKey is METWVMZEAIDDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFINO2/c1-14-7-8-17(11-18(14)23)26-12-15-9-20(25)22(21(10-15)27-2)28-13-16-5-3-4-6-19(16)24/h3-11,26H,12-13H2,1-2H3.
What are the key properties of 3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline?
3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline has a molecular weight of 511.76 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline is sourced from PubChem (CID 126121690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).