2-[3-[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide

C22H21NO5 — CID 60589434

IUPAC2-[3-[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
SMILESCOc1cccc2cc(/C=C/C(=O)c3cccc(OCC(=O)N(C)C)c3)oc12
InChIInChI=1S/C22H21NO5/c1-23(2)21(25)14-27-17-8-4-6-15(12-17)19(24)11-10-18-13-16-7-5-9-20(26-3)22(16)28-18/h4-13H,14H2,1-3H3/b11-10+
InChIKeyDJPZJWNXMCOVJD-ZHACJKMWSA-N
MW379.41 g/mol
LogP3.80
Rot. Bonds7

About 2-[3-[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide

2-[3-[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 60589434) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 2-[3-[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
PubChem CID60589434
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name2-[3-[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
SMILESCOc1cccc2cc(/C=C/C(=O)c3cccc(OCC(=O)N(C)C)c3)oc12
InChIInChI=1S/C22H21NO5/c1-23(2)21(25)14-27-17-8-4-6-15(12-17)19(24)11-10-18-13-16-7-5-9-20(26-3)22(16)28-18/h4-13H,14H2,1-3H3/b11-10+
InChIKeyDJPZJWNXMCOVJD-ZHACJKMWSA-N
XLogP3.80
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.80
H-Bond Donors ≤ 50
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-methyl-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
CID 24612275
N,N-dimethyl-2-[3-[3-(4-methylphenyl)prop-2-enoyl]phenoxy]acetamide
CID 78905765
2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 78905786
(E)-3-(1-benzofuran-2-yl)-1-(3-ethoxyphenyl)prop-2-en-1-one
CID 118909526
2-[3-[3-(4-tert-butylphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 75918815
2-[3-[3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 78905768
(2-methoxyphenyl) (E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoate
CID 24592521
N,N-dimethyl-2-[3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenoxy]acetamide
CID 47078571
2-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 8827183
3-[2-(dimethylamino)-2-oxoethoxy]benzoic acid
CID 16769869
3-[2-(dimethylamino)-2-oxoethoxy]-N-[(2-methoxyphenyl)methyl]-N-methylbenzamide
CID 55770594
2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 8827264

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide (CID 60589434) is 2-[3-[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide is COc1cccc2cc(/C=C/C(=O)c3cccc(OCC(=O)N(C)C)c3)oc12.
What is the InChIKey of 2-[3-[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is DJPZJWNXMCOVJD-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H21NO5/c1-23(2)21(25)14-27-17-8-4-6-15(12-17)19(24)11-10-18-13-16-7-5-9-20(26-3)22(16)28-18/h4-13H,14H2,1-3H3/b11-10+.
What are the key properties of 2-[3-[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
2-[3-[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 379.41 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 60589434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).