(4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-thiophen-2-ylpenta-2,4-dienoate

C22H17NO5S — CID 14347448

IUPAC(4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-thiophen-2-ylpenta-2,4-dienoate
SMILESCOc1ccc(/C(=C/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)c2cccs2)cc1
InChIInChI=1S/C22H17NO5S/c1-27-18-11-7-16(8-12-18)20(21-5-3-15-29-21)4-2-6-22(24)28-19-13-9-17(10-14-19)23(25)26/h2-15H,1H3/b6-2+,20-4-
InChIKeySLRUEJXZPUSQGC-IBLSDWJMSA-N
MW407.45 g/mol
LogP5.26
Rot. Bonds7

About (4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-thiophen-2-ylpenta-2,4-dienoate

(4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-thiophen-2-ylpenta-2,4-dienoate (PubChem CID 14347448) has the molecular formula C22H17NO5S and a molecular weight of 407.45 g/mol. Its IUPAC name is (4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-thiophen-2-ylpenta-2,4-dienoate.

Molecular Properties

Compound Name(4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-thiophen-2-ylpenta-2,4-dienoate
PubChem CID14347448
Molecular FormulaC22H17NO5S
Molecular Weight407.45 g/mol
Exact Mass407.08
IUPAC Name(4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-thiophen-2-ylpenta-2,4-dienoate
SMILESCOc1ccc(/C(=C/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)c2cccs2)cc1
InChIInChI=1S/C22H17NO5S/c1-27-18-11-7-16(8-12-18)20(21-5-3-15-29-21)4-2-6-22(24)28-19-13-9-17(10-14-19)23(25)26/h2-15H,1H3/b6-2+,20-4-
InChIKeySLRUEJXZPUSQGC-IBLSDWJMSA-N
XLogP5.26
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.45
LogP ≤ 55.26
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-thiophen-2-ylpenta-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl) 5-(4-methoxyphenyl)-5-thiophen-2-ylpenta-2,4-dienoate
CID 54312246
(4-nitrophenyl) (2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoate
CID 14347459
(4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-pyridin-3-ylpenta-2,4-dienoate
CID 14347452
(4-nitrophenyl) (2E)-5,5-bis(3-methoxyphenyl)penta-2,4-dienoate
CID 14347314
(4-nitrophenyl) 5,5-bis(3,4-dimethoxyphenyl)penta-2,4-dienoate
CID 54128769
methyl 5-(4-methoxyphenyl)-5-phenylpenta-2,4-dienoate
CID 54355919
(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 43013492
(4-methoxyphenyl) (E)-3-thiophen-2-ylprop-2-enoate
CID 137442894
2-(4-nitrophenoxy)-1-thiophen-2-ylethanone
CID 60625574
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
(4-nitrophenyl) (E)-3-(2,5-dimethoxythiophen-3-yl)prop-2-enoate
CID 10592888
(4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate
CID 67832238

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-thiophen-2-ylpenta-2,4-dienoate?
The IUPAC name of (4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-thiophen-2-ylpenta-2,4-dienoate (CID 14347448) is (4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-thiophen-2-ylpenta-2,4-dienoate.
What is the SMILES notation for (4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-thiophen-2-ylpenta-2,4-dienoate?
The canonical SMILES for (4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-thiophen-2-ylpenta-2,4-dienoate is COc1ccc(/C(=C/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)c2cccs2)cc1.
What is the InChIKey of (4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-thiophen-2-ylpenta-2,4-dienoate?
The InChIKey is SLRUEJXZPUSQGC-IBLSDWJMSA-N. The full InChI is InChI=1S/C22H17NO5S/c1-27-18-11-7-16(8-12-18)20(21-5-3-15-29-21)4-2-6-22(24)28-19-13-9-17(10-14-19)23(25)26/h2-15H,1H3/b6-2+,20-4-.
What are the key properties of (4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-thiophen-2-ylpenta-2,4-dienoate?
(4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-thiophen-2-ylpenta-2,4-dienoate has a molecular weight of 407.45 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-thiophen-2-ylpenta-2,4-dienoate is sourced from PubChem (CID 14347448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).