N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(2-phenylmethoxyethoxy)benzenecarboximidoyl fluoride

C22H19Cl2FN2O3 — CID 67717933

IUPACN-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(2-phenylmethoxyethoxy)benzenecarboximidoyl fluoride
SMILESCOc1ccc(/C(F)=N/c2c(Cl)cncc2Cl)cc1OCCOCc1ccccc1
InChIInChI=1S/C22H19Cl2FN2O3/c1-28-19-8-7-16(22(25)27-21-17(23)12-26-13-18(21)24)11-20(19)30-10-9-29-14-15-5-3-2-4-6-15/h2-8,11-13H,9-10,14H2,1H3/b27-22-
InChIKeyOPWVQQMQUSWFOB-QYQHSDTDSA-N
MW449.31 g/mol
LogP6.04
Rot. Bonds9

About N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(2-phenylmethoxyethoxy)benzenecarboximidoyl fluoride

N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(2-phenylmethoxyethoxy)benzenecarboximidoyl fluoride (PubChem CID 67717933) has the molecular formula C22H19Cl2FN2O3 and a molecular weight of 449.31 g/mol. Its IUPAC name is N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(2-phenylmethoxyethoxy)benzenecarboximidoyl fluoride.

Molecular Properties

Compound NameN-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(2-phenylmethoxyethoxy)benzenecarboximidoyl fluoride
PubChem CID67717933
Molecular FormulaC22H19Cl2FN2O3
Molecular Weight449.31 g/mol
Exact Mass448.08
IUPAC NameN-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(2-phenylmethoxyethoxy)benzenecarboximidoyl fluoride
SMILESCOc1ccc(/C(F)=N/c2c(Cl)cncc2Cl)cc1OCCOCc1ccccc1
InChIInChI=1S/C22H19Cl2FN2O3/c1-28-19-8-7-16(22(25)27-21-17(23)12-26-13-18(21)24)11-20(19)30-10-9-29-14-15-5-3-2-4-6-15/h2-8,11-13H,9-10,14H2,1H3/b27-22-
InChIKeyOPWVQQMQUSWFOB-QYQHSDTDSA-N
XLogP6.04
TPSA52.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.31
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-chloro-1-(2-phenylmethoxyethoxy)benzene
CID 22503230
4-tert-butyl-1,2-bis[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]benzene
CID 139335896
3-chloro-4-methoxy-N-(2-phenylmethoxyethyl)benzamide
CID 100552706
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
2,2,2-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)ethanone
CID 83951245
1-(4-methoxy-3-phenylmethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 141465485
3-chloro-N'-hydroxy-4-phenylmethoxybenzenecarboximidamide
CID 76899274
4-methoxy-N-methyl-3-phenylmethoxybenzamide
CID 138553454
1-[2-[4-methoxy-3-(2-phenylmethoxyethoxy)phenyl]phenyl]-3-methyl-5-phenylpyrazole
CID 175310022
2-(3-fluoro-4-methoxyphenyl)-6-phenylmethoxypyrazine
CID 167980981
3-methoxy-4-phenylmethoxybenzenecarbothioamide
CID 7745260
N'-ethenyl-3-methoxy-4-phenylmethoxybenzenecarboximidamide
CID 143003503

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(2-phenylmethoxyethoxy)benzenecarboximidoyl fluoride?
The IUPAC name of N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(2-phenylmethoxyethoxy)benzenecarboximidoyl fluoride (CID 67717933) is N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(2-phenylmethoxyethoxy)benzenecarboximidoyl fluoride.
What is the SMILES notation for N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(2-phenylmethoxyethoxy)benzenecarboximidoyl fluoride?
The canonical SMILES for N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(2-phenylmethoxyethoxy)benzenecarboximidoyl fluoride is COc1ccc(/C(F)=N/c2c(Cl)cncc2Cl)cc1OCCOCc1ccccc1.
What is the InChIKey of N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(2-phenylmethoxyethoxy)benzenecarboximidoyl fluoride?
The InChIKey is OPWVQQMQUSWFOB-QYQHSDTDSA-N. The full InChI is InChI=1S/C22H19Cl2FN2O3/c1-28-19-8-7-16(22(25)27-21-17(23)12-26-13-18(21)24)11-20(19)30-10-9-29-14-15-5-3-2-4-6-15/h2-8,11-13H,9-10,14H2,1H3/b27-22-.
What are the key properties of N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(2-phenylmethoxyethoxy)benzenecarboximidoyl fluoride?
N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(2-phenylmethoxyethoxy)benzenecarboximidoyl fluoride has a molecular weight of 449.31 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-pyridinyl)-4-methoxy-3-(2-phenylmethoxyethoxy)benzenecarboximidoyl fluoride is sourced from PubChem (CID 67717933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).