methyl 3-[(4-chloro-2-methylanilino)methyl]furan-2-carboxylate

C14H14ClNO3 — CID 43766587

IUPACmethyl 3-[(4-chloro-2-methylanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNc1ccc(Cl)cc1C
InChIInChI=1S/C14H14ClNO3/c1-9-7-11(15)3-4-12(9)16-8-10-5-6-19-13(10)14(17)18-2/h3-7,16H,8H2,1-2H3
InChIKeyAWNPEGCGYWRXDG-UHFFFAOYSA-N
MW279.72 g/mol
LogP3.64
Rot. Bonds4

About methyl 3-[(4-chloro-2-methylanilino)methyl]furan-2-carboxylate

methyl 3-[(4-chloro-2-methylanilino)methyl]furan-2-carboxylate (PubChem CID 43766587) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is methyl 3-[(4-chloro-2-methylanilino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-chloro-2-methylanilino)methyl]furan-2-carboxylate
PubChem CID43766587
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Namemethyl 3-[(4-chloro-2-methylanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNc1ccc(Cl)cc1C
InChIInChI=1S/C14H14ClNO3/c1-9-7-11(15)3-4-12(9)16-8-10-5-6-19-13(10)14(17)18-2/h3-7,16H,8H2,1-2H3
InChIKeyAWNPEGCGYWRXDG-UHFFFAOYSA-N
XLogP3.64
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4-hydroxy-2,5-dimethylanilino)methyl]furan-2-carboxylate
CID 106954118
methyl 3-[(2,5-difluoroanilino)methyl]furan-2-carboxylate
CID 43759661
methyl 3-[(5-carbamoyl-2-fluoroanilino)methyl]furan-2-carboxylate
CID 43783764
methyl 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylate
CID 102853126
methyl 3-[(2-methoxycarbonylanilino)methyl]furan-2-carboxylate
CID 43774551
methyl 3-[(2-ethylanilino)methyl]furan-2-carboxylate
CID 43425518
methyl 3-[(2-chloro-4,6-difluoroanilino)methyl]furan-2-carboxylate
CID 83081479
methyl 3-[(2-ethylsulfanylanilino)methyl]furan-2-carboxylate
CID 60935939
methyl 3-[(2-ethyl-6-methylanilino)methyl]furan-2-carboxylate
CID 60924016
methyl 3-[(2-cyanoanilino)methyl]furan-2-carboxylate
CID 43425461
methyl 3-[(3-chloro-4-cyanoanilino)methyl]furan-2-carboxylate
CID 43775127
methyl 3-[[2-(ethoxymethyl)anilino]methyl]furan-2-carboxylate
CID 43792103

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chloro-2-methylanilino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(4-chloro-2-methylanilino)methyl]furan-2-carboxylate (CID 43766587) is methyl 3-[(4-chloro-2-methylanilino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-chloro-2-methylanilino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(4-chloro-2-methylanilino)methyl]furan-2-carboxylate is COC(=O)c1occc1CNc1ccc(Cl)cc1C.
What is the InChIKey of methyl 3-[(4-chloro-2-methylanilino)methyl]furan-2-carboxylate?
The InChIKey is AWNPEGCGYWRXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-9-7-11(15)3-4-12(9)16-8-10-5-6-19-13(10)14(17)18-2/h3-7,16H,8H2,1-2H3.
What are the key properties of methyl 3-[(4-chloro-2-methylanilino)methyl]furan-2-carboxylate?
methyl 3-[(4-chloro-2-methylanilino)methyl]furan-2-carboxylate has a molecular weight of 279.72 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chloro-2-methylanilino)methyl]furan-2-carboxylate is sourced from PubChem (CID 43766587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).