methyl N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate

C17H16ClFN2O4 — CID 6883743

IUPACmethyl N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C17H16ClFN2O4/c1-23-15-8-12(9-20-21-17(22)24-2)7-14(18)16(15)25-10-11-3-5-13(19)6-4-11/h3-9H,10H2,1-2H3,(H,21,22)/b20-9+
InChIKeyQMSSWUKXKGLMJQ-AWQFTUOYSA-N
MW366.78 g/mol
LogP3.76
Rot. Bonds6

About methyl N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate

methyl N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate (PubChem CID 6883743) has the molecular formula C17H16ClFN2O4 and a molecular weight of 366.78 g/mol. Its IUPAC name is methyl N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate
PubChem CID6883743
Molecular FormulaC17H16ClFN2O4
Molecular Weight366.78 g/mol
Exact Mass366.08
IUPAC Namemethyl N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C17H16ClFN2O4/c1-23-15-8-12(9-20-21-17(22)24-2)7-14(18)16(15)25-10-11-3-5-13(19)6-4-11/h3-9H,10H2,1-2H3,(H,21,22)/b20-9+
InChIKeyQMSSWUKXKGLMJQ-AWQFTUOYSA-N
XLogP3.76
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.78
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2-{3-chloro-4-[(2-fluorobenzyl)oxy]-5-methoxybenzylidene}hydrazinecarboxylate
CID 9659068
methyl (2Z)-2-(3-methoxy-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}benzylidene)hydrazinecarboxylate
CID 25237293
methyl (2E)-2-{3,5-dichloro-2-[(4-fluorobenzyl)oxy]benzylidene}hydrazinecarboxylate
CID 6880329
methyl (2E)-2-{3,5-dichloro-2-[(2-fluorobenzyl)oxy]benzylidene}hydrazinecarboxylate
CID 6883499
3-Chloro-4-[(2-fluorobenzyl)oxy]-5-methoxybenzaldehyde oxime
CID 6898242
2-(2-Chlorophenoxy)-N'-(3,4-dimethoxybenzylidene)acetohydrazide
CID 9558032
2-(2-Chlorophenoxy)-N'-(2,3-dimethoxybenzylidene)acetohydrazide
CID 9617216
N'-(4-(Benzyloxy)-3-methoxybenzylidene)-2-(2,3-dichlorophenoxy)acetohydrazide
CID 9663550
2-(2,3-Dichlorophenoxy)-N'-(3,4-dimethoxybenzylidene)acetohydrazide
CID 9664112
N'-(4-(Benzyloxy)-3-methoxybenzylidene)-2-(2-chlorophenoxy)acetohydrazide
CID 9669738
4-((4-Chlorobenzyl)oxy)-3-ethoxybenzaldehyde semicarbazone
CID 45054856
methyl N-[[3,5-dichloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamate
CID 1868973

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate (CID 6883743) is methyl N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate is COC(=O)N/N=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1.
What is the InChIKey of methyl N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate?
The InChIKey is QMSSWUKXKGLMJQ-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O4/c1-23-15-8-12(9-20-21-17(22)24-2)7-14(18)16(15)25-10-11-3-5-13(19)6-4-11/h3-9H,10H2,1-2H3,(H,21,22)/b20-9+.
What are the key properties of methyl N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate?
methyl N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate has a molecular weight of 366.78 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate is sourced from PubChem (CID 6883743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).