(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-2-enoic acid

C20H20O6S — CID 70218942

IUPAC(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-2-enoic acid
SMILESCCOC(=O)/C(=C\C(=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/h4-13,19H,3H2,1-2H3,(H,21,22)/b17-13-
InChIKeyRAIUYSACALNAFK-LGMDPLHJSA-N
MW388.44 g/mol
LogP2.80
Rot. Bonds7

About (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-2-enoic acid

(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-2-enoic acid (PubChem CID 70218942) 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-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-2-enoic acid
PubChem CID70218942
Molecular FormulaC20H20O6S
Molecular Weight388.44 g/mol
Exact Mass388.10
IUPAC Name(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-2-enoic acid
SMILESCCOC(=O)/C(=C\C(=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/h4-13,19H,3H2,1-2H3,(H,21,22)/b17-13-
InChIKeyRAIUYSACALNAFK-LGMDPLHJSA-N
XLogP2.80
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 ≤ 52.80
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

ethyl (Z)-3-amino-3-(4-methylsulfonylphenyl)-2-phenylprop-2-enoate
CID 142816161
(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid
CID 18975759
2-(4-methylsulfonylphenyl)-2-phenylethanol
CID 67638441
ethyl (2S)-2-amino-3-hydroxypropanoate;methylsulfonylbenzene
CID 161451981
ethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate
CID 77223429
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl 2-[1-(4-methylsulfonylphenyl)ethylamino]propanoate
CID 61498386
ethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate
CID 101469468
N-[(4-methylsulfonylphenyl)-phenylmethyl]ethanamine
CID 43489121
ethyl 2-amino-2-[4-(benzenesulfonyl)phenyl]acetate
CID 3334065
ethyl 2-hydroxy-2-methyl-3-(4-methylsulfonylphenyl)butanoate
CID 79298361
ethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate
CID 101377284

Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-2-enoic acid?
The IUPAC name of (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-2-enoic acid (CID 70218942) is (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-2-enoic acid.
What is the SMILES notation for (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-2-enoic acid?
The canonical SMILES for (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-2-enoic acid is CCOC(=O)/C(=C\C(=O)O)C(c1ccccc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-2-enoic acid?
The InChIKey is RAIUYSACALNAFK-LGMDPLHJSA-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/h4-13,19H,3H2,1-2H3,(H,21,22)/b17-13-.
What are the key properties of (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-2-enoic acid?
(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-2-enoic acid has a molecular weight of 388.44 g/mol, XLogP of 2.80, 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-2-enoic acid is sourced from PubChem (CID 70218942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).