(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-4-[(E)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;molecular iodine;4-(4-nitrophenyl)-4-oxobutanoic acid

C45H35I2N3O16S2 — CID 91061011

IUPAC(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-4-[(E)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;molecular iodine;4-(4-nitrophenyl)-4-oxobutanoic acid
SMILESCOc1cc(/C=C2/N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)ccc1OC(=O)c1cccs1.COc1ccc(OC(=O)c2cccs2)c(OC)c1.II.O=C(O)CCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H14N2O7S.C13H12O4S.C10H9NO5.I2/c1-29-18-12-13(4-9-17(18)30-22(26)19-3-2-10-32-19)11-16-21(25)31-20(23-16)14-5-7-15(8-6-14)24(27)28;1-15-9-5-6-10(11(8-9)16-2)17-13(14)12-4-3-7-18-12;12-9(5-6-10(13)14)7-1-3-8(4-2-7)11(15)16;1-2/h2-12H,1H3;3-8H,1-2H3;1-4H,5-6H2,(H,13,14);/b16-11+;;;
InChIKeyNOOGDBWOOYAQAW-KOWHYRDCSA-N
MW1191.72 g/mol
LogP10.63
Rot. Bonds15

About (2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-4-[(E)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;molecular iodine;4-(4-nitrophenyl)-4-oxobutanoic acid

(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-4-[(E)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;molecular iodine;4-(4-nitrophenyl)-4-oxobutanoic acid (PubChem CID 91061011) has the molecular formula C45H35I2N3O16S2 and a molecular weight of 1191.72 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-4-[(E)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;molecular iodine;4-(4-nitrophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-4-[(E)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;molecular iodine;4-(4-nitrophenyl)-4-oxobutanoic acid
PubChem CID91061011
Molecular FormulaC45H35I2N3O16S2
Molecular Weight1191.72 g/mol
Exact Mass1190.95
IUPAC Name(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-4-[(E)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;molecular iodine;4-(4-nitrophenyl)-4-oxobutanoic acid
SMILESCOc1cc(/C=C2/N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)ccc1OC(=O)c1cccs1.COc1ccc(OC(=O)c2cccs2)c(OC)c1.II.O=C(O)CCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H14N2O7S.C13H12O4S.C10H9NO5.I2/c1-29-18-12-13(4-9-17(18)30-22(26)19-3-2-10-32-19)11-16-21(25)31-20(23-16)14-5-7-15(8-6-14)24(27)28;1-15-9-5-6-10(11(8-9)16-2)17-13(14)12-4-3-7-18-12;12-9(5-6-10(13)14)7-1-3-8(4-2-7)11(15)16;1-2/h2-12H,1H3;3-8H,1-2H3;1-4H,5-6H2,(H,13,14);/b16-11+;;;
InChIKeyNOOGDBWOOYAQAW-KOWHYRDCSA-N
XLogP10.63
TPSA259.60 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.72
LogP ≤ 510.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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'}

Analyze (2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-4-[(E)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;molecular iodine;4-(4-nitrophenyl)-4-oxobutanoic acid with MolForge

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Related Compounds

[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate;(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-5-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid;molecular iodine;hydroiodide
CID 160669654
[4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126196153
[4-[[2-[4-[(2-hydroxyacetyl)amino]phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 72831194
[4-[(E)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 139030156
[4-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126195945
[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzoate
CID 126012806
[4-[(E)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6143304
[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 6488436
[4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 6268593
[2-methoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 2299759
[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126198595
(4Z)-2-(4-iodophenyl)-4-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19670780

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-4-[(E)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;molecular iodine;4-(4-nitrophenyl)-4-oxobutanoic acid?
The IUPAC name of (2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-4-[(E)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;molecular iodine;4-(4-nitrophenyl)-4-oxobutanoic acid (CID 91061011) is (2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-4-[(E)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;molecular iodine;4-(4-nitrophenyl)-4-oxobutanoic acid.
What is the SMILES notation for (2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-4-[(E)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;molecular iodine;4-(4-nitrophenyl)-4-oxobutanoic acid?
The canonical SMILES for (2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-4-[(E)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;molecular iodine;4-(4-nitrophenyl)-4-oxobutanoic acid is COc1cc(/C=C2/N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)ccc1OC(=O)c1cccs1.COc1ccc(OC(=O)c2cccs2)c(OC)c1.II.O=C(O)CCC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-4-[(E)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;molecular iodine;4-(4-nitrophenyl)-4-oxobutanoic acid?
The InChIKey is NOOGDBWOOYAQAW-KOWHYRDCSA-N. The full InChI is InChI=1S/C22H14N2O7S.C13H12O4S.C10H9NO5.I2/c1-29-18-12-13(4-9-17(18)30-22(26)19-3-2-10-32-19)11-16-21(25)31-20(23-16)14-5-7-15(8-6-14)24(27)28;1-15-9-5-6-10(11(8-9)16-2)17-13(14)12-4-3-7-18-12;12-9(5-6-10(13)14)7-1-3-8(4-2-7)11(15)16;1-2/h2-12H,1H3;3-8H,1-2H3;1-4H,5-6H2,(H,13,14);/b16-11+;;;.
What are the key properties of (2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-4-[(E)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;molecular iodine;4-(4-nitrophenyl)-4-oxobutanoic acid?
(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-4-[(E)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;molecular iodine;4-(4-nitrophenyl)-4-oxobutanoic acid has a molecular weight of 1191.72 g/mol, XLogP of 10.63, 15 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-4-[(E)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;molecular iodine;4-(4-nitrophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 91061011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).