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

C19H17FO4 — CID 175700684

IUPAC(Z)-3-ethoxycarbonyl-4-(2-fluorophenyl)-4-phenylbut-3-enoic acid
SMILESCCOC(=O)/C(CC(=O)O)=C(/c1ccccc1)c1ccccc1F
InChIInChI=1S/C19H17FO4/c1-2-24-19(23)15(12-17(21)22)18(13-8-4-3-5-9-13)14-10-6-7-11-16(14)20/h3-11H,2,12H2,1H3,(H,21,22)/b18-15-
InChIKeyMAWSXMAOTMGKIO-SDXDJHTJSA-N
MW328.34 g/mol
LogP3.67
Rot. Bonds6

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

(Z)-3-ethoxycarbonyl-4-(2-fluorophenyl)-4-phenylbut-3-enoic acid (PubChem CID 175700684) has the molecular formula C19H17FO4 and a molecular weight of 328.34 g/mol. Its IUPAC name is (Z)-3-ethoxycarbonyl-4-(2-fluorophenyl)-4-phenylbut-3-enoic acid.

Molecular Properties

Compound Name(Z)-3-ethoxycarbonyl-4-(2-fluorophenyl)-4-phenylbut-3-enoic acid
PubChem CID175700684
Molecular FormulaC19H17FO4
Molecular Weight328.34 g/mol
Exact Mass328.11
IUPAC Name(Z)-3-ethoxycarbonyl-4-(2-fluorophenyl)-4-phenylbut-3-enoic acid
SMILESCCOC(=O)/C(CC(=O)O)=C(/c1ccccc1)c1ccccc1F
InChIInChI=1S/C19H17FO4/c1-2-24-19(23)15(12-17(21)22)18(13-8-4-3-5-9-13)14-10-6-7-11-16(14)20/h3-11H,2,12H2,1H3,(H,21,22)/b18-15-
InChIKeyMAWSXMAOTMGKIO-SDXDJHTJSA-N
XLogP3.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid
CID 18975759
ethyl (E)-4-(2-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate
CID 67153299
ethyl 3-fluoro-2-(2-fluorophenyl)prop-2-enoate
CID 144859412
(Z)-3-ethoxycarbonyl-4-(3-fluoro-4-methylphenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid
CID 21262957
ethyl 2-amino-2-[(2-fluorobenzoyl)hydrazinylidene]acetate
CID 174974451
ethyl 2-benzhydrylidene-4-phenylbutanoate
CID 102018075
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
ethyl (E)-2-methyl-3-phenylpent-2-enoate
CID 11310524
ethyl (Z)-2-methyl-3-phenylpent-2-enoate
CID 15743107
ethyl 2-oxo-2-phenylacetate
CID 15349
(E)-4-(4-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid
CID 70223233
3-ethoxycarbonyl-4-(3-methoxyphenyl)pent-3-enoic acid
CID 3577559

Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethoxycarbonyl-4-(2-fluorophenyl)-4-phenylbut-3-enoic acid?
The IUPAC name of (Z)-3-ethoxycarbonyl-4-(2-fluorophenyl)-4-phenylbut-3-enoic acid (CID 175700684) is (Z)-3-ethoxycarbonyl-4-(2-fluorophenyl)-4-phenylbut-3-enoic acid.
What is the SMILES notation for (Z)-3-ethoxycarbonyl-4-(2-fluorophenyl)-4-phenylbut-3-enoic acid?
The canonical SMILES for (Z)-3-ethoxycarbonyl-4-(2-fluorophenyl)-4-phenylbut-3-enoic acid is CCOC(=O)/C(CC(=O)O)=C(/c1ccccc1)c1ccccc1F.
What is the InChIKey of (Z)-3-ethoxycarbonyl-4-(2-fluorophenyl)-4-phenylbut-3-enoic acid?
The InChIKey is MAWSXMAOTMGKIO-SDXDJHTJSA-N. The full InChI is InChI=1S/C19H17FO4/c1-2-24-19(23)15(12-17(21)22)18(13-8-4-3-5-9-13)14-10-6-7-11-16(14)20/h3-11H,2,12H2,1H3,(H,21,22)/b18-15-.
What are the key properties of (Z)-3-ethoxycarbonyl-4-(2-fluorophenyl)-4-phenylbut-3-enoic acid?
(Z)-3-ethoxycarbonyl-4-(2-fluorophenyl)-4-phenylbut-3-enoic acid has a molecular weight of 328.34 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethoxycarbonyl-4-(2-fluorophenyl)-4-phenylbut-3-enoic acid is sourced from PubChem (CID 175700684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).