(4-nitrophenyl)methyl 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate

C20H14FNO4S — CID 71953807

IUPAC(4-nitrophenyl)methyl 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C(=Cc1ccc(F)cc1)c1cccs1
InChIInChI=1S/C20H14FNO4S/c21-16-7-3-14(4-8-16)12-18(19-2-1-11-27-19)20(23)26-13-15-5-9-17(10-6-15)22(24)25/h1-12H,13H2
InChIKeyOSJGFLBJWQEKKQ-UHFFFAOYSA-N
MW383.40 g/mol
LogP5.08
Rot. Bonds6

About (4-nitrophenyl)methyl 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate

(4-nitrophenyl)methyl 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate (PubChem CID 71953807) has the molecular formula C20H14FNO4S and a molecular weight of 383.40 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
PubChem CID71953807
Molecular FormulaC20H14FNO4S
Molecular Weight383.40 g/mol
Exact Mass383.06
IUPAC Name(4-nitrophenyl)methyl 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C(=Cc1ccc(F)cc1)c1cccs1
InChIInChI=1S/C20H14FNO4S/c21-16-7-3-14(4-8-16)12-18(19-2-1-11-27-19)20(23)26-13-15-5-9-17(10-6-15)22(24)25/h1-12H,13H2
InChIKeyOSJGFLBJWQEKKQ-UHFFFAOYSA-N
XLogP5.08
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.40
LogP ≤ 55.08
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'}

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Related Compounds

benzyl (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 8852180
ethyl 6-[[3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71953811
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 2431516
(E)-3-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 22685046
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 43031578
(4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate
CID 7877988
(E)-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20990756
[3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate
CID 5026526
2-(4-nitrophenyl)sulfinyl-1-thiophen-2-ylethanone
CID 64640924
3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 3291683
2-(4-nitrophenoxy)-1-thiophen-2-ylethanone
CID 60625574
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The IUPAC name of (4-nitrophenyl)methyl 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate (CID 71953807) is (4-nitrophenyl)methyl 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The canonical SMILES for (4-nitrophenyl)methyl 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate is O=C(OCc1ccc([N+](=O)[O-])cc1)C(=Cc1ccc(F)cc1)c1cccs1.
What is the InChIKey of (4-nitrophenyl)methyl 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The InChIKey is OSJGFLBJWQEKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FNO4S/c21-16-7-3-14(4-8-16)12-18(19-2-1-11-27-19)20(23)26-13-15-5-9-17(10-6-15)22(24)25/h1-12H,13H2.
What are the key properties of (4-nitrophenyl)methyl 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
(4-nitrophenyl)methyl 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate has a molecular weight of 383.40 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 71953807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).