methyl 5-[(E)-3-(5-methoxycarbonyl-2-methylanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate

C19H19NO6 — CID 17414145

IUPACmethyl 5-[(E)-3-(5-methoxycarbonyl-2-methylanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1ccc(C)c(NC(=O)/C=C/c2cc(C(=O)OC)c(C)o2)c1
InChIInChI=1S/C19H19NO6/c1-11-5-6-13(18(22)24-3)9-16(11)20-17(21)8-7-14-10-15(12(2)26-14)19(23)25-4/h5-10H,1-4H3,(H,20,21)/b8-7+
InChIKeyICWAHXGOVTYMNN-BQYQJAHWSA-N
MW357.36 g/mol
LogP3.12
Rot. Bonds5

About methyl 5-[(E)-3-(5-methoxycarbonyl-2-methylanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate

methyl 5-[(E)-3-(5-methoxycarbonyl-2-methylanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate (PubChem CID 17414145) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is methyl 5-[(E)-3-(5-methoxycarbonyl-2-methylanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-(5-methoxycarbonyl-2-methylanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
PubChem CID17414145
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Namemethyl 5-[(E)-3-(5-methoxycarbonyl-2-methylanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1ccc(C)c(NC(=O)/C=C/c2cc(C(=O)OC)c(C)o2)c1
InChIInChI=1S/C19H19NO6/c1-11-5-6-13(18(22)24-3)9-16(11)20-17(21)8-7-14-10-15(12(2)26-14)19(23)25-4/h5-10H,1-4H3,(H,20,21)/b8-7+
InChIKeyICWAHXGOVTYMNN-BQYQJAHWSA-N
XLogP3.12
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 5-[(E)-3-(5-methoxycarbonyl-2-methylanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

dimethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate
CID 5342219
methyl 4-methyl-3-[[(E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoyl]amino]benzoate
CID 59819864
methyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7749173
3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoic acid
CID 53405830
methyl 5-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 24534717
methyl 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methylbenzoate
CID 7669545
methyl 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylbenzoate
CID 8920139
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
methyl 4-methyl-3-[[(E)-3-phenylsulfanylprop-2-enoyl]amino]benzoate
CID 9088297
methyl 5-[(E)-3-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylanilino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 24559476
methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylbenzoate
CID 4811539
methyl 3-[(2-bromofuran-3-carbonyl)amino]-4-methylbenzoate
CID 106852729

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-(5-methoxycarbonyl-2-methylanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[(E)-3-(5-methoxycarbonyl-2-methylanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate (CID 17414145) is methyl 5-[(E)-3-(5-methoxycarbonyl-2-methylanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(E)-3-(5-methoxycarbonyl-2-methylanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[(E)-3-(5-methoxycarbonyl-2-methylanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate is COC(=O)c1ccc(C)c(NC(=O)/C=C/c2cc(C(=O)OC)c(C)o2)c1.
What is the InChIKey of methyl 5-[(E)-3-(5-methoxycarbonyl-2-methylanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
The InChIKey is ICWAHXGOVTYMNN-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H19NO6/c1-11-5-6-13(18(22)24-3)9-16(11)20-17(21)8-7-14-10-15(12(2)26-14)19(23)25-4/h5-10H,1-4H3,(H,20,21)/b8-7+.
What are the key properties of methyl 5-[(E)-3-(5-methoxycarbonyl-2-methylanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
methyl 5-[(E)-3-(5-methoxycarbonyl-2-methylanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate has a molecular weight of 357.36 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-(5-methoxycarbonyl-2-methylanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 17414145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).