(Z)-3-[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]-1-thiophen-2-ylprop-2-en-1-one

C30H23FO3S — CID 92911906

IUPAC(Z)-3-[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESCCOc1ccc(C2=C(/C=C\C(=O)c3cccs3)[C@@H](c3ccc(F)cc3)c3ccccc3O2)cc1
InChIInChI=1S/C30H23FO3S/c1-2-33-23-15-11-21(12-16-23)30-25(17-18-26(32)28-8-5-19-35-28)29(20-9-13-22(31)14-10-20)24-6-3-4-7-27(24)34-30/h3-19,29H,2H2,1H3/b18-17-/t29-/m0/s1
InChIKeyZPWZYRIVWMVFRR-MAABLUSNSA-N
MW482.58 g/mol
LogP7.66
Rot. Bonds7

About (Z)-3-[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]-1-thiophen-2-ylprop-2-en-1-one

(Z)-3-[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 92911906) has the molecular formula C30H23FO3S and a molecular weight of 482.58 g/mol. Its IUPAC name is (Z)-3-[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]-1-thiophen-2-ylprop-2-en-1-one
PubChem CID92911906
Molecular FormulaC30H23FO3S
Molecular Weight482.58 g/mol
Exact Mass482.14
IUPAC Name(Z)-3-[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESCCOc1ccc(C2=C(/C=C\C(=O)c3cccs3)[C@@H](c3ccc(F)cc3)c3ccccc3O2)cc1
InChIInChI=1S/C30H23FO3S/c1-2-33-23-15-11-21(12-16-23)30-25(17-18-26(32)28-8-5-19-35-28)29(20-9-13-22(31)14-10-20)24-6-3-4-7-27(24)34-30/h3-19,29H,2H2,1H3/b18-17-/t29-/m0/s1
InChIKeyZPWZYRIVWMVFRR-MAABLUSNSA-N
XLogP7.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4S)-2-(4-ethoxyphenyl)-4-(4-methylphenyl)-4H-chromene-3-carbaldehyde
CID 1362893
4-[[2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]methyl]morpholine
CID 3119771
4-[[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]methyl]morpholine
CID 1107537
(5Z)-5-[[2-(4-ethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5343238
4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23852582
(E)-3-(4-ethoxyanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2210604
3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 70896569
ethyl 4-[5-(3-oxo-3-thiophen-2-ylprop-1-enyl)furan-2-yl]benzoate
CID 4736129
[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] thiophene-2-carboxylate
CID 19121931
(E)-3-ethoxy-1-thiophen-2-ylprop-2-en-1-one
CID 15669497
2-(4-fluorophenoxy)ethyl 9H-xanthene-9-carboxylate
CID 7706701
3-ethoxy-9H-xanthen-9-amine
CID 20793754

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (Z)-3-[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]-1-thiophen-2-ylprop-2-en-1-one (CID 92911906) is (Z)-3-[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (Z)-3-[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]-1-thiophen-2-ylprop-2-en-1-one is CCOc1ccc(C2=C(/C=C\C(=O)c3cccs3)[C@@H](c3ccc(F)cc3)c3ccccc3O2)cc1.
What is the InChIKey of (Z)-3-[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is ZPWZYRIVWMVFRR-MAABLUSNSA-N. The full InChI is InChI=1S/C30H23FO3S/c1-2-33-23-15-11-21(12-16-23)30-25(17-18-26(32)28-8-5-19-35-28)29(20-9-13-22(31)14-10-20)24-6-3-4-7-27(24)34-30/h3-19,29H,2H2,1H3/b18-17-/t29-/m0/s1.
What are the key properties of (Z)-3-[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]-1-thiophen-2-ylprop-2-en-1-one?
(Z)-3-[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 482.58 g/mol, XLogP of 7.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 92911906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).