ethyl (2E,4E)-5-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate

C21H21NO6S — CID 122222030

IUPACethyl (2E,4E)-5-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C\c1ccc(OC)cc1OC)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21NO6S/c1-4-28-21(23)14-19(29-18-11-7-16(8-12-18)22(24)25)10-6-15-5-9-17(26-2)13-20(15)27-3/h5-14H,4H2,1-3H3/b10-6+,19-14+
InChIKeyXLZUDKQKRSSHRI-JILWXEIRSA-N
MW415.47 g/mol
LogP4.86
Rot. Bonds9

About ethyl (2E,4E)-5-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate

ethyl (2E,4E)-5-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate (PubChem CID 122222030) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is ethyl (2E,4E)-5-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate
PubChem CID122222030
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Nameethyl (2E,4E)-5-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C\c1ccc(OC)cc1OC)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21NO6S/c1-4-28-21(23)14-19(29-18-11-7-16(8-12-18)22(24)25)10-6-15-5-9-17(26-2)13-20(15)27-3/h5-14H,4H2,1-3H3/b10-6+,19-14+
InChIKeyXLZUDKQKRSSHRI-JILWXEIRSA-N
XLogP4.86
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,4E)-5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate
CID 122222029
2,4-dimethoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6000919
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024
ethyl (E)-3-[2-(4-methoxyphenyl)-5-nitrophenyl]prop-2-enoate
CID 177429908
3-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 1178404
1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene
CID 4178347
[2-(3-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 2348328
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
ethyl (E)-3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 28689337
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2456616
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3,5-trinitrobenzene
CID 154881687

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate (CID 122222030) is ethyl (2E,4E)-5-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate is CCOC(=O)/C=C(\C=C\c1ccc(OC)cc1OC)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2E,4E)-5-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate?
The InChIKey is XLZUDKQKRSSHRI-JILWXEIRSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-4-28-21(23)14-19(29-18-11-7-16(8-12-18)22(24)25)10-6-15-5-9-17(26-2)13-20(15)27-3/h5-14H,4H2,1-3H3/b10-6+,19-14+.
What are the key properties of ethyl (2E,4E)-5-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate?
ethyl (2E,4E)-5-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate has a molecular weight of 415.47 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate is sourced from PubChem (CID 122222030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).