methyl 2-[5-[(4-chlorophenyl)iminomethyl]furan-2-yl]benzoate

C19H14ClNO3 — CID 963942

IUPACmethyl 2-[5-[(4-chlorophenyl)iminomethyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(/C=N/c2ccc(Cl)cc2)o1
InChIInChI=1S/C19H14ClNO3/c1-23-19(22)17-5-3-2-4-16(17)18-11-10-15(24-18)12-21-14-8-6-13(20)7-9-14/h2-12H,1H3/b21-12+
InChIKeyHITCYCUYGZISCR-CIAFOILYSA-N
MW339.78 g/mol
LogP5.14
Rot. Bonds4

About methyl 2-[5-[(4-chlorophenyl)iminomethyl]furan-2-yl]benzoate

methyl 2-[5-[(4-chlorophenyl)iminomethyl]furan-2-yl]benzoate (PubChem CID 963942) has the molecular formula C19H14ClNO3 and a molecular weight of 339.78 g/mol. Its IUPAC name is methyl 2-[5-[(4-chlorophenyl)iminomethyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-[(4-chlorophenyl)iminomethyl]furan-2-yl]benzoate
PubChem CID963942
Molecular FormulaC19H14ClNO3
Molecular Weight339.78 g/mol
Exact Mass339.07
IUPAC Namemethyl 2-[5-[(4-chlorophenyl)iminomethyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(/C=N/c2ccc(Cl)cc2)o1
InChIInChI=1S/C19H14ClNO3/c1-23-19(22)17-5-3-2-4-16(17)18-11-10-15(24-18)12-21-14-8-6-13(20)7-9-14/h2-12H,1H3/b21-12+
InChIKeyHITCYCUYGZISCR-CIAFOILYSA-N
XLogP5.14
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.78
LogP ≤ 55.14
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

methyl 2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6888698
methyl 2-[5-[(benzenesulfonylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 3429984
methyl 2-[5-[(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 4271764
methyl 2-[5-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 1318488
methyl 2-[5-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126254581
methyl 2-[5-[(Z)-(carbamothioylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoate
CID 5427183
methyl 2-[5-[(Z)-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]iminomethyl]furan-2-yl]benzoate
CID 124536940
methyl 2-(5-acetylfuran-2-yl)benzoate
CID 16649203
methyl N-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]carbamate
CID 740775
propan-2-yl 2-[5-[(Z)-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6051742
2-[5-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126170199
methyl 2-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoate
CID 50883648

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(4-chlorophenyl)iminomethyl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-[5-[(4-chlorophenyl)iminomethyl]furan-2-yl]benzoate (CID 963942) is methyl 2-[5-[(4-chlorophenyl)iminomethyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-[5-[(4-chlorophenyl)iminomethyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-[5-[(4-chlorophenyl)iminomethyl]furan-2-yl]benzoate is COC(=O)c1ccccc1-c1ccc(/C=N/c2ccc(Cl)cc2)o1.
What is the InChIKey of methyl 2-[5-[(4-chlorophenyl)iminomethyl]furan-2-yl]benzoate?
The InChIKey is HITCYCUYGZISCR-CIAFOILYSA-N. The full InChI is InChI=1S/C19H14ClNO3/c1-23-19(22)17-5-3-2-4-16(17)18-11-10-15(24-18)12-21-14-8-6-13(20)7-9-14/h2-12H,1H3/b21-12+.
What are the key properties of methyl 2-[5-[(4-chlorophenyl)iminomethyl]furan-2-yl]benzoate?
methyl 2-[5-[(4-chlorophenyl)iminomethyl]furan-2-yl]benzoate has a molecular weight of 339.78 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(4-chlorophenyl)iminomethyl]furan-2-yl]benzoate is sourced from PubChem (CID 963942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).