diethyl 2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3,4-dicarboxylate

C22H25NO8 — CID 108762216

IUPACdiethyl 2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)/C=C/c2cc(OC)ccc2OC)c1C(=O)OCC
InChIInChI=1S/C22H25NO8/c1-6-29-21(25)18-13(3)31-20(19(18)22(26)30-7-2)23-17(24)11-8-14-12-15(27-4)9-10-16(14)28-5/h8-12H,6-7H2,1-5H3,(H,23,24)/b11-8+
InChIKeyVDQBETRASINHSJ-DHZHZOJOSA-N
MW431.44 g/mol
LogP3.61
Rot. Bonds9

About diethyl 2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3,4-dicarboxylate

diethyl 2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3,4-dicarboxylate (PubChem CID 108762216) has the molecular formula C22H25NO8 and a molecular weight of 431.44 g/mol. Its IUPAC name is diethyl 2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3,4-dicarboxylate
PubChem CID108762216
Molecular FormulaC22H25NO8
Molecular Weight431.44 g/mol
Exact Mass431.16
IUPAC Namediethyl 2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)/C=C/c2cc(OC)ccc2OC)c1C(=O)OCC
InChIInChI=1S/C22H25NO8/c1-6-29-21(25)18-13(3)31-20(19(18)22(26)30-7-2)23-17(24)11-8-14-12-15(27-4)9-10-16(14)28-5/h8-12H,6-7H2,1-5H3,(H,23,24)/b11-8+
InChIKeyVDQBETRASINHSJ-DHZHZOJOSA-N
XLogP3.61
TPSA113.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-acetyl-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate
CID 108763583
ethyl 4-acetyl-2-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate
CID 108763594
ethyl 4-acetyl-5-methyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108763592
diethyl 2-[(3,4-dimethoxybenzoyl)amino]-5-methylfuran-3,4-dicarboxylate
CID 108762099
N,3-bis(2,5-dimethoxyphenyl)prop-2-enamide
CID 732464
(E)-N-(3,4-diethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 8840134
(E)-3-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)prop-2-enamide
CID 2683290
diethyl 2-[(2,6-dimethoxybenzoyl)amino]-5-methylfuran-3,4-dicarboxylate
CID 108762112
(E)-N-(4,5-dimethoxy-2-methylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7751129
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
ethyl 4-acetyl-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108763584
ethyl 2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 1083515

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3,4-dicarboxylate?
The IUPAC name of diethyl 2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3,4-dicarboxylate (CID 108762216) is diethyl 2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3,4-dicarboxylate is CCOC(=O)c1c(C)oc(NC(=O)/C=C/c2cc(OC)ccc2OC)c1C(=O)OCC.
What is the InChIKey of diethyl 2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3,4-dicarboxylate?
The InChIKey is VDQBETRASINHSJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H25NO8/c1-6-29-21(25)18-13(3)31-20(19(18)22(26)30-7-2)23-17(24)11-8-14-12-15(27-4)9-10-16(14)28-5/h8-12H,6-7H2,1-5H3,(H,23,24)/b11-8+.
What are the key properties of diethyl 2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3,4-dicarboxylate?
diethyl 2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3,4-dicarboxylate has a molecular weight of 431.44 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3,4-dicarboxylate is sourced from PubChem (CID 108762216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).