methyl (E)-4-[[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]amino]but-2-enoate

C17H17NO5 — CID 166316992

IUPACmethyl (E)-4-[[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)/C=C/c1cc2cccc(OC)c2o1
InChIInChI=1S/C17H17NO5/c1-21-14-6-3-5-12-11-13(23-17(12)14)8-9-15(19)18-10-4-7-16(20)22-2/h3-9,11H,10H2,1-2H3,(H,18,19)/b7-4+,9-8+
InChIKeyDXWCLWRWZQQWGT-NUXDXBQRSA-N
MW315.33 g/mol
LogP2.30
Rot. Bonds6

About methyl (E)-4-[[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]amino]but-2-enoate

methyl (E)-4-[[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]amino]but-2-enoate (PubChem CID 166316992) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is methyl (E)-4-[[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]amino]but-2-enoate
PubChem CID166316992
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Namemethyl (E)-4-[[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)/C=C/c1cc2cccc(OC)c2o1
InChIInChI=1S/C17H17NO5/c1-21-14-6-3-5-12-11-13(23-17(12)14)8-9-15(19)18-10-4-7-16(20)22-2/h3-9,11H,10H2,1-2H3,(H,18,19)/b7-4+,9-8+
InChIKeyDXWCLWRWZQQWGT-NUXDXBQRSA-N
XLogP2.30
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(7-methoxy-1-benzofuran-2-yl)-N-(3-methylbutyl)prop-2-enamide
CID 24605010
(2-methoxyphenyl) (E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoate
CID 24592521
4-[[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]amino]benzamide
CID 17453511
(E)-3-(7-methoxy-1-benzofuran-2-yl)-N-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 24595962
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoate
CID 42042662
(E)-N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enamide
CID 24593806
(E)-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enamide
CID 24604937
2-[3-[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 60589434
(E)-3-(7-methoxy-1-benzofuran-2-yl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
CID 24612275
methyl 3-(1-benzofuran-2-yl)prop-2-enoate
CID 1479261
(E)-3-(5-bromo-1-benzofuran-2-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 51370775
2-[(E)-2-(7-methoxy-1-benzofuran-2-yl)ethenyl]quinoline-4-carboxylic acid
CID 6211924

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]amino]but-2-enoate (CID 166316992) is methyl (E)-4-[[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)/C=C/c1cc2cccc(OC)c2o1.
What is the InChIKey of methyl (E)-4-[[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]amino]but-2-enoate?
The InChIKey is DXWCLWRWZQQWGT-NUXDXBQRSA-N. The full InChI is InChI=1S/C17H17NO5/c1-21-14-6-3-5-12-11-13(23-17(12)14)8-9-15(19)18-10-4-7-16(20)22-2/h3-9,11H,10H2,1-2H3,(H,18,19)/b7-4+,9-8+.
What are the key properties of methyl (E)-4-[[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]amino]but-2-enoate?
methyl (E)-4-[[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]amino]but-2-enoate has a molecular weight of 315.33 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]amino]but-2-enoate is sourced from PubChem (CID 166316992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).