(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid

C20H20O6S — CID 18975759

IUPAC(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid
SMILESCCOC(=O)/C(CC(=O)O)=C(/c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H20O6S/c1-3-26-20(23)17(13-18(21)22)19(14-7-5-4-6-8-14)15-9-11-16(12-10-15)27(2,24)25/h4-12H,3,13H2,1-2H3,(H,21,22)/b19-17-
InChIKeySKPGPOCPSWNBMP-ZPHPHTNESA-N
MW388.44 g/mol
LogP2.93
Rot. Bonds7

About (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid

(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid (PubChem CID 18975759) has the molecular formula C20H20O6S and a molecular weight of 388.44 g/mol. Its IUPAC name is (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid.

Molecular Properties

Compound Name(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid
PubChem CID18975759
Molecular FormulaC20H20O6S
Molecular Weight388.44 g/mol
Exact Mass388.10
IUPAC Name(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid
SMILESCCOC(=O)/C(CC(=O)O)=C(/c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H20O6S/c1-3-26-20(23)17(13-18(21)22)19(14-7-5-4-6-8-14)15-9-11-16(12-10-15)27(2,24)25/h4-12H,3,13H2,1-2H3,(H,21,22)/b19-17-
InChIKeySKPGPOCPSWNBMP-ZPHPHTNESA-N
XLogP2.93
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(4-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid
CID 70223233
(Z)-3-ethoxycarbonyl-4-(3-fluoro-4-methylphenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid
CID 21262957
ethyl 2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate
CID 140993502
ethyl 2-[(3,5-difluorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate
CID 57053959
ethyl (Z)-3-amino-3-(4-methylsulfonylphenyl)-2-phenylprop-2-enoate
CID 142816161
ethyl (2E)-2-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate
CID 70288880
(Z)-3-ethoxycarbonyl-4-(2-fluorophenyl)-4-phenylbut-3-enoic acid
CID 175700684
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
ethyl 2-benzhydrylidene-4-phenylbutanoate
CID 102018075
ethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate
CID 77223429
3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
CID 116917988
(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-2-enoic acid
CID 70218942

Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid?
The IUPAC name of (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid (CID 18975759) is (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid.
What is the SMILES notation for (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid?
The canonical SMILES for (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid is CCOC(=O)/C(CC(=O)O)=C(/c1ccccc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid?
The InChIKey is SKPGPOCPSWNBMP-ZPHPHTNESA-N. The full InChI is InChI=1S/C20H20O6S/c1-3-26-20(23)17(13-18(21)22)19(14-7-5-4-6-8-14)15-9-11-16(12-10-15)27(2,24)25/h4-12H,3,13H2,1-2H3,(H,21,22)/b19-17-.
What are the key properties of (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid?
(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid has a molecular weight of 388.44 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid is sourced from PubChem (CID 18975759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).