methyl 5-[(2-chloro-4-methylanilino)methyl]-2-methylfuran-3-carboxylate

C15H16ClNO3 — CID 37477190

IUPACmethyl 5-[(2-chloro-4-methylanilino)methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNc2ccc(C)cc2Cl)oc1C
InChIInChI=1S/C15H16ClNO3/c1-9-4-5-14(13(16)6-9)17-8-11-7-12(10(2)20-11)15(18)19-3/h4-7,17H,8H2,1-3H3
InChIKeyRARMMSXWVDSWFC-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.95
Rot. Bonds4

About methyl 5-[(2-chloro-4-methylanilino)methyl]-2-methylfuran-3-carboxylate

methyl 5-[(2-chloro-4-methylanilino)methyl]-2-methylfuran-3-carboxylate (PubChem CID 37477190) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is methyl 5-[(2-chloro-4-methylanilino)methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-chloro-4-methylanilino)methyl]-2-methylfuran-3-carboxylate
PubChem CID37477190
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Namemethyl 5-[(2-chloro-4-methylanilino)methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNc2ccc(C)cc2Cl)oc1C
InChIInChI=1S/C15H16ClNO3/c1-9-4-5-14(13(16)6-9)17-8-11-7-12(10(2)20-11)15(18)19-3/h4-7,17H,8H2,1-3H3
InChIKeyRARMMSXWVDSWFC-UHFFFAOYSA-N
XLogP3.95
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(4-chloro-2-iodoanilino)methyl]-2-methylfuran-3-carboxylate
CID 107631953
methyl 5-[(3,5-dimethylanilino)methyl]-2-methylfuran-3-carboxylate
CID 43222394
methyl 5-[(4-bromo-2,6-dichloroanilino)methyl]-2-methylfuran-3-carboxylate
CID 43773757
methyl 2-methyl-5-[(2-methylanilino)methyl]furan-3-carboxylate
CID 43222319
methyl 5-[(2-chloro-6-methylanilino)methyl]-2-methylfuran-3-carboxylate
CID 66252438
methyl 5-[(2-ethoxyanilino)methyl]-2-methylfuran-3-carboxylate
CID 43222413
methyl 5-[(5-bromo-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylate
CID 107797435
5-[(2-methoxy-5-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103233707
5-[(2-chloro-4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 63094624
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
methyl 5-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 81375393
methyl 2-methyl-5-[(3-methylpentan-3-ylamino)methyl]furan-3-carboxylate
CID 113253716

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-chloro-4-methylanilino)methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[(2-chloro-4-methylanilino)methyl]-2-methylfuran-3-carboxylate (CID 37477190) is methyl 5-[(2-chloro-4-methylanilino)methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(2-chloro-4-methylanilino)methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[(2-chloro-4-methylanilino)methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CNc2ccc(C)cc2Cl)oc1C.
What is the InChIKey of methyl 5-[(2-chloro-4-methylanilino)methyl]-2-methylfuran-3-carboxylate?
The InChIKey is RARMMSXWVDSWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-9-4-5-14(13(16)6-9)17-8-11-7-12(10(2)20-11)15(18)19-3/h4-7,17H,8H2,1-3H3.
What are the key properties of methyl 5-[(2-chloro-4-methylanilino)methyl]-2-methylfuran-3-carboxylate?
methyl 5-[(2-chloro-4-methylanilino)methyl]-2-methylfuran-3-carboxylate has a molecular weight of 293.75 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-chloro-4-methylanilino)methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 37477190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).