N-ethyl-2-[2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide

C21H22N2O6 — CID 7966795

IUPACN-ethyl-2-[2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide
SMILESCCNC(=O)COc1ccc(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C21H22N2O6/c1-4-22-21(25)13-29-19-10-7-15(11-20(19)28-3)6-9-18(24)16-8-5-14(2)17(12-16)23(26)27/h5-12H,4,13H2,1-3H3,(H,22,25)/b9-6+
InChIKeyBVPSVDNLQKGSRT-RMKNXTFCSA-N
MW398.42 g/mol
LogP3.32
Rot. Bonds9

About N-ethyl-2-[2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide

N-ethyl-2-[2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide (PubChem CID 7966795) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-ethyl-2-[2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide
PubChem CID7966795
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC NameN-ethyl-2-[2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide
SMILESCCNC(=O)COc1ccc(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C21H22N2O6/c1-4-22-21(25)13-29-19-10-7-15(11-20(19)28-3)6-9-18(24)16-8-5-14(2)17(12-16)23(26)27/h5-12H,4,13H2,1-3H3,(H,22,25)/b9-6+
InChIKeyBVPSVDNLQKGSRT-RMKNXTFCSA-N
XLogP3.32
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide
CID 7946232
2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 9448545
N-ethyl-2-[2-methoxy-4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetamide
CID 18286661
N-ethyl-2-[2-methoxy-4-[(E)-3-(2-methoxy-5-methylphenyl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 9040246
2-[4-[(E)-3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 8859109
(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351
2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]-6-nitrophenolate
CID 7966790
(E)-3-(4-methyl-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 51170420
N-ethyl-2-[2-methoxy-4-[(E)-3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 48550767
2-[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 7947909
4-[(E)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9188041
2-[4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 8826938

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide?
The IUPAC name of N-ethyl-2-[2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide (CID 7966795) is N-ethyl-2-[2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide.
What is the SMILES notation for N-ethyl-2-[2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide?
The canonical SMILES for N-ethyl-2-[2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide is CCNC(=O)COc1ccc(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of N-ethyl-2-[2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide?
The InChIKey is BVPSVDNLQKGSRT-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-4-22-21(25)13-29-19-10-7-15(11-20(19)28-3)6-9-18(24)16-8-5-14(2)17(12-16)23(26)27/h5-12H,4,13H2,1-3H3,(H,22,25)/b9-6+.
What are the key properties of N-ethyl-2-[2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide?
N-ethyl-2-[2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide has a molecular weight of 398.42 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide is sourced from PubChem (CID 7966795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).