ethyl (2E,4E)-3-(4-nitrophenyl)sulfanyl-5-phenylpenta-2,4-dienoate

C19H17NO4S — CID 122222027

IUPACethyl (2E,4E)-3-(4-nitrophenyl)sulfanyl-5-phenylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C\c1ccccc1)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17NO4S/c1-2-24-19(21)14-18(11-8-15-6-4-3-5-7-15)25-17-12-9-16(10-13-17)20(22)23/h3-14H,2H2,1H3/b11-8+,18-14+
InChIKeyVXBWLBNEYQTHSM-DWRJGLHPSA-N
MW355.42 g/mol
LogP4.85
Rot. Bonds7

About ethyl (2E,4E)-3-(4-nitrophenyl)sulfanyl-5-phenylpenta-2,4-dienoate

ethyl (2E,4E)-3-(4-nitrophenyl)sulfanyl-5-phenylpenta-2,4-dienoate (PubChem CID 122222027) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is ethyl (2E,4E)-3-(4-nitrophenyl)sulfanyl-5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-3-(4-nitrophenyl)sulfanyl-5-phenylpenta-2,4-dienoate
PubChem CID122222027
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Nameethyl (2E,4E)-3-(4-nitrophenyl)sulfanyl-5-phenylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C\c1ccccc1)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17NO4S/c1-2-24-19(21)14-18(11-8-15-6-4-3-5-7-15)25-17-12-9-16(10-13-17)20(22)23/h3-14H,2H2,1H3/b11-8+,18-14+
InChIKeyVXBWLBNEYQTHSM-DWRJGLHPSA-N
XLogP4.85
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-Propenoic acid, 3-[2-[(4-methylphenyl)thio]-5-nitrophenyl]-
CID 5910939
(E)-ethyl 3-(4-nitrophenyl)-3-phenylacrylate
CID 5357924
2-((4-Methylphenyl)thio)-5-nitrobenzyl 3-phenylacrylate
CID 1715686
S-(4-nitrophenyl) (E)-3-phenylprop-2-enethioate
CID 24938529
(Z)-ethyl 3-(4-nitrophenyl)-3-phenylacrylate
CID 5973156
5-(4-Nitrophenyl)sulfanyl-6-phenylpyran-2-one
CID 11727102
ethyl (Z)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylprop-2-enoate
CID 15811383
methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(3-nitrophenyl)prop-2-enoate
CID 101247159
methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)prop-2-enoate
CID 101247160
ethyl (E,2E)-2-benzylidene-4-(3-nitrophenyl)but-3-enoate
CID 101496246
methyl (E)-2-[(4-methylphenyl)sulfonylmethyl]-3-(3-nitrophenyl)prop-2-enoate
CID 101804723
ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(4-nitrophenyl)prop-2-enoate
CID 134846384

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-3-(4-nitrophenyl)sulfanyl-5-phenylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-3-(4-nitrophenyl)sulfanyl-5-phenylpenta-2,4-dienoate (CID 122222027) is ethyl (2E,4E)-3-(4-nitrophenyl)sulfanyl-5-phenylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-3-(4-nitrophenyl)sulfanyl-5-phenylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-3-(4-nitrophenyl)sulfanyl-5-phenylpenta-2,4-dienoate is CCOC(=O)/C=C(\C=C\c1ccccc1)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2E,4E)-3-(4-nitrophenyl)sulfanyl-5-phenylpenta-2,4-dienoate?
The InChIKey is VXBWLBNEYQTHSM-DWRJGLHPSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-2-24-19(21)14-18(11-8-15-6-4-3-5-7-15)25-17-12-9-16(10-13-17)20(22)23/h3-14H,2H2,1H3/b11-8+,18-14+.
What are the key properties of ethyl (2E,4E)-3-(4-nitrophenyl)sulfanyl-5-phenylpenta-2,4-dienoate?
ethyl (2E,4E)-3-(4-nitrophenyl)sulfanyl-5-phenylpenta-2,4-dienoate has a molecular weight of 355.42 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-3-(4-nitrophenyl)sulfanyl-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 122222027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).