1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine

C27H21ClFNO3 — CID 126223016

IUPAC1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine
SMILESCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C27H21ClFNO3/c1-31-26-16-20(15-25(28)27(26)32-18-19-7-9-21(29)10-8-19)17-30-22-11-13-24(14-12-22)33-23-5-3-2-4-6-23/h2-17H,18H2,1H3/b30-17+
InChIKeyLVHDYMDLKFLREW-OCSSWDANSA-N
MW461.92 g/mol
LogP7.61
Rot. Bonds8

About 1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine

1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine (PubChem CID 126223016) has the molecular formula C27H21ClFNO3 and a molecular weight of 461.92 g/mol. Its IUPAC name is 1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine.

Molecular Properties

Compound Name1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine
PubChem CID126223016
Molecular FormulaC27H21ClFNO3
Molecular Weight461.92 g/mol
Exact Mass461.12
IUPAC Name1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine
SMILESCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C27H21ClFNO3/c1-31-26-16-20(15-25(28)27(26)32-18-19-7-9-21(29)10-8-19)17-30-22-11-13-24(14-12-22)33-23-5-3-2-4-6-23/h2-17H,18H2,1H3/b30-17+
InChIKeyLVHDYMDLKFLREW-OCSSWDANSA-N
XLogP7.61
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.92
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]-N-(4-phenoxyphenyl)methanimine
CID 126221350
1-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-N-(3,4-dimethylphenyl)methanimine
CID 126218007
N-(4-phenoxyphenyl)-1-(3,4,5-trimethoxyphenyl)methanimine
CID 4505600
1-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-N-(4-phenoxyphenyl)methanimine
CID 126224806
1-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine
CID 126209247
1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 1348402
1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-(4-phenoxyphenyl)methanimine
CID 126217330
1-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-(4-methoxyphenyl)methanimine
CID 126214862
N-[(Z)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 94829844
1-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126214930
N-(4-ethylphenyl)-1-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methanimine
CID 126216170
N-(4-ethoxyphenyl)-1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanimine
CID 4736660

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine?
The IUPAC name of 1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine (CID 126223016) is 1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine.
What is the SMILES notation for 1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine?
The canonical SMILES for 1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine is COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccc(F)cc1.
What is the InChIKey of 1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine?
The InChIKey is LVHDYMDLKFLREW-OCSSWDANSA-N. The full InChI is InChI=1S/C27H21ClFNO3/c1-31-26-16-20(15-25(28)27(26)32-18-19-7-9-21(29)10-8-19)17-30-22-11-13-24(14-12-22)33-23-5-3-2-4-6-23/h2-17H,18H2,1H3/b30-17+.
What are the key properties of 1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine?
1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine has a molecular weight of 461.92 g/mol, XLogP of 7.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine is sourced from PubChem (CID 126223016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).