[4-(ethoxycarbonylamino)phenyl] 3-(5-methylfuran-2-yl)prop-2-enoate

C17H17NO5 — CID 72688914

IUPAC[4-(ethoxycarbonylamino)phenyl] 3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCCOC(=O)Nc1ccc(OC(=O)C=Cc2ccc(C)o2)cc1
InChIInChI=1S/C17H17NO5/c1-3-21-17(20)18-13-5-8-15(9-6-13)23-16(19)11-10-14-7-4-12(2)22-14/h4-11H,3H2,1-2H3,(H,18,20)
InChIKeyMLESPXFCLIAQBA-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.78
Rot. Bonds5

About [4-(ethoxycarbonylamino)phenyl] 3-(5-methylfuran-2-yl)prop-2-enoate

[4-(ethoxycarbonylamino)phenyl] 3-(5-methylfuran-2-yl)prop-2-enoate (PubChem CID 72688914) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is [4-(ethoxycarbonylamino)phenyl] 3-(5-methylfuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[4-(ethoxycarbonylamino)phenyl] 3-(5-methylfuran-2-yl)prop-2-enoate
PubChem CID72688914
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name[4-(ethoxycarbonylamino)phenyl] 3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCCOC(=O)Nc1ccc(OC(=O)C=Cc2ccc(C)o2)cc1
InChIInChI=1S/C17H17NO5/c1-3-21-17(20)18-13-5-8-15(9-6-13)23-16(19)11-10-14-7-4-12(2)22-14/h4-11H,3H2,1-2H3,(H,18,20)
InChIKeyMLESPXFCLIAQBA-UHFFFAOYSA-N
XLogP3.78
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2526558
(4-acetamidophenyl) 3-(5-iodofuran-2-yl)prop-2-enoate
CID 78779191
[2-(4-iodoanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3910812
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3691981
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2526187
2-methoxyethyl N-[3-[3-(5-methylfuran-2-yl)prop-2-enoylamino]phenyl]carbamate
CID 76870592
[2-(carbamoylamino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3652907
(E)-N-(4-butan-2-ylphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6314090
N-(4-acetylphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 712902
3-(5-methylfuran-2-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 712925
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
ethyl N-(4-propan-2-yloxyphenyl)carbamate
CID 731078

Frequently Asked Questions

What is the IUPAC name of [4-(ethoxycarbonylamino)phenyl] 3-(5-methylfuran-2-yl)prop-2-enoate?
The IUPAC name of [4-(ethoxycarbonylamino)phenyl] 3-(5-methylfuran-2-yl)prop-2-enoate (CID 72688914) is [4-(ethoxycarbonylamino)phenyl] 3-(5-methylfuran-2-yl)prop-2-enoate.
What is the SMILES notation for [4-(ethoxycarbonylamino)phenyl] 3-(5-methylfuran-2-yl)prop-2-enoate?
The canonical SMILES for [4-(ethoxycarbonylamino)phenyl] 3-(5-methylfuran-2-yl)prop-2-enoate is CCOC(=O)Nc1ccc(OC(=O)C=Cc2ccc(C)o2)cc1.
What is the InChIKey of [4-(ethoxycarbonylamino)phenyl] 3-(5-methylfuran-2-yl)prop-2-enoate?
The InChIKey is MLESPXFCLIAQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-3-21-17(20)18-13-5-8-15(9-6-13)23-16(19)11-10-14-7-4-12(2)22-14/h4-11H,3H2,1-2H3,(H,18,20).
What are the key properties of [4-(ethoxycarbonylamino)phenyl] 3-(5-methylfuran-2-yl)prop-2-enoate?
[4-(ethoxycarbonylamino)phenyl] 3-(5-methylfuran-2-yl)prop-2-enoate has a molecular weight of 315.33 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethoxycarbonylamino)phenyl] 3-(5-methylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 72688914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).