[4-methyl-3-(4-methylanilino)-5-methylidene-2H-furan-2-yl] 4-methylbenzoate

C21H21NO3 — CID 143636371

IUPAC[4-methyl-3-(4-methylanilino)-5-methylidene-2H-furan-2-yl] 4-methylbenzoate
SMILESC=C1OC(OC(=O)c2ccc(C)cc2)C(Nc2ccc(C)cc2)=C1C
InChIInChI=1S/C21H21NO3/c1-13-5-9-17(10-6-13)20(23)25-21-19(15(3)16(4)24-21)22-18-11-7-14(2)8-12-18/h5-12,21-22H,4H2,1-3H3
InChIKeyZIZLCEXQZQCGMA-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.72
Rot. Bonds4

About [4-methyl-3-(4-methylanilino)-5-methylidene-2H-furan-2-yl] 4-methylbenzoate

[4-methyl-3-(4-methylanilino)-5-methylidene-2H-furan-2-yl] 4-methylbenzoate (PubChem CID 143636371) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is [4-methyl-3-(4-methylanilino)-5-methylidene-2H-furan-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-methyl-3-(4-methylanilino)-5-methylidene-2H-furan-2-yl] 4-methylbenzoate
PubChem CID143636371
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name[4-methyl-3-(4-methylanilino)-5-methylidene-2H-furan-2-yl] 4-methylbenzoate
SMILESC=C1OC(OC(=O)c2ccc(C)cc2)C(Nc2ccc(C)cc2)=C1C
InChIInChI=1S/C21H21NO3/c1-13-5-9-17(10-6-13)20(23)25-21-19(15(3)16(4)24-21)22-18-11-7-14(2)8-12-18/h5-12,21-22H,4H2,1-3H3
InChIKeyZIZLCEXQZQCGMA-UHFFFAOYSA-N
XLogP4.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-4-chloro-3-(4-methylanilino)-5-oxo-2H-furan-2-yl] benzoate
CID 7515448
[4-chloro-3-(2-hydroxyanilino)-5-oxo-2H-furan-2-yl] 4-methylbenzoate
CID 46499462
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877116
[2-(4-methylbenzoyl)oxy-1,3-dioxan-5-yl] 4-methylbenzoate
CID 144724305
[(3R,6R)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 118553452
[(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59330491
propan-2-yl 4-[(4-methylbenzoyl)amino]benzoate
CID 718345
methyl 4-[4-[[2-(4-methylphenyl)acetyl]amino]anilino]benzoate
CID 112988583
4-chloro-3-(4-methylanilino)-2-phenacyl-2H-furan-5-one
CID 570352
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-(4-methylanilino)-5-methylidene-2H-furan-2-yl] 4-methylbenzoate?
The IUPAC name of [4-methyl-3-(4-methylanilino)-5-methylidene-2H-furan-2-yl] 4-methylbenzoate (CID 143636371) is [4-methyl-3-(4-methylanilino)-5-methylidene-2H-furan-2-yl] 4-methylbenzoate.
What is the SMILES notation for [4-methyl-3-(4-methylanilino)-5-methylidene-2H-furan-2-yl] 4-methylbenzoate?
The canonical SMILES for [4-methyl-3-(4-methylanilino)-5-methylidene-2H-furan-2-yl] 4-methylbenzoate is C=C1OC(OC(=O)c2ccc(C)cc2)C(Nc2ccc(C)cc2)=C1C.
What is the InChIKey of [4-methyl-3-(4-methylanilino)-5-methylidene-2H-furan-2-yl] 4-methylbenzoate?
The InChIKey is ZIZLCEXQZQCGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-13-5-9-17(10-6-13)20(23)25-21-19(15(3)16(4)24-21)22-18-11-7-14(2)8-12-18/h5-12,21-22H,4H2,1-3H3.
What are the key properties of [4-methyl-3-(4-methylanilino)-5-methylidene-2H-furan-2-yl] 4-methylbenzoate?
[4-methyl-3-(4-methylanilino)-5-methylidene-2H-furan-2-yl] 4-methylbenzoate has a molecular weight of 335.40 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-(4-methylanilino)-5-methylidene-2H-furan-2-yl] 4-methylbenzoate is sourced from PubChem (CID 143636371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).