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

C21H21NO6S — CID 122222029

IUPACethyl (2E,4E)-5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C\c1ccc(OC)c(OC)c1)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21NO6S/c1-4-28-21(23)14-18(29-17-10-7-16(8-11-17)22(24)25)9-5-15-6-12-19(26-2)20(13-15)27-3/h5-14H,4H2,1-3H3/b9-5+,18-14+
InChIKeyITCSLPXFGQZRSA-GDMWAGRSSA-N
MW415.47 g/mol
LogP4.86
Rot. Bonds9

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

ethyl (2E,4E)-5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate (PubChem CID 122222029) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is ethyl (2E,4E)-5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate
PubChem CID122222029
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Nameethyl (2E,4E)-5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C\c1ccc(OC)c(OC)c1)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21NO6S/c1-4-28-21(23)14-18(29-17-10-7-16(8-11-17)22(24)25)9-5-15-6-12-19(26-2)20(13-15)27-3/h5-14H,4H2,1-3H3/b9-5+,18-14+
InChIKeyITCSLPXFGQZRSA-GDMWAGRSSA-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-(2,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate
CID 122222030
ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate
CID 19974449
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966283
3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3475022
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 5230620
3-(4-ethoxy-3-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842189
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 51161619
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-nitrobenzenesulfonate
CID 135563995
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
ethyl 3-hydroxy-2-[[(E)-3-[3-methoxy-4-(4-nitrophenoxy)carbonyloxyphenyl]prop-2-enoyl]amino]propanoate
CID 122365383
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17070188
(E)-3-(3,4-dimethoxyphenyl)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6308504

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate (CID 122222029) is ethyl (2E,4E)-5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate is CCOC(=O)/C=C(\C=C\c1ccc(OC)c(OC)c1)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2E,4E)-5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate?
The InChIKey is ITCSLPXFGQZRSA-GDMWAGRSSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-4-28-21(23)14-18(29-17-10-7-16(8-11-17)22(24)25)9-5-15-6-12-19(26-2)20(13-15)27-3/h5-14H,4H2,1-3H3/b9-5+,18-14+.
What are the key properties of ethyl (2E,4E)-5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate?
ethyl (2E,4E)-5-(3,4-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-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate is sourced from PubChem (CID 122222029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).