(Z)-3-(2-methoxy-5-methylbenzoyl)-4-(4-methylsulfanylphenyl)but-3-enoic acid

C20H20O4S — CID 92956194

IUPAC(Z)-3-(2-methoxy-5-methylbenzoyl)-4-(4-methylsulfanylphenyl)but-3-enoic acid
SMILESCOc1ccc(C)cc1C(=O)/C(=C\c1ccc(SC)cc1)CC(=O)O
InChIInChI=1S/C20H20O4S/c1-13-4-9-18(24-2)17(10-13)20(23)15(12-19(21)22)11-14-5-7-16(25-3)8-6-14/h4-11H,12H2,1-3H3,(H,21,22)/b15-11-
InChIKeyXZZBWXZMMAYWKE-PTNGSMBKSA-N
MW356.44 g/mol
LogP4.47
Rot. Bonds7

About (Z)-3-(2-methoxy-5-methylbenzoyl)-4-(4-methylsulfanylphenyl)but-3-enoic acid

(Z)-3-(2-methoxy-5-methylbenzoyl)-4-(4-methylsulfanylphenyl)but-3-enoic acid (PubChem CID 92956194) has the molecular formula C20H20O4S and a molecular weight of 356.44 g/mol. Its IUPAC name is (Z)-3-(2-methoxy-5-methylbenzoyl)-4-(4-methylsulfanylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name(Z)-3-(2-methoxy-5-methylbenzoyl)-4-(4-methylsulfanylphenyl)but-3-enoic acid
PubChem CID92956194
Molecular FormulaC20H20O4S
Molecular Weight356.44 g/mol
Exact Mass356.11
IUPAC Name(Z)-3-(2-methoxy-5-methylbenzoyl)-4-(4-methylsulfanylphenyl)but-3-enoic acid
SMILESCOc1ccc(C)cc1C(=O)/C(=C\c1ccc(SC)cc1)CC(=O)O
InChIInChI=1S/C20H20O4S/c1-13-4-9-18(24-2)17(10-13)20(23)15(12-19(21)22)11-14-5-7-16(25-3)8-6-14/h4-11H,12H2,1-3H3,(H,21,22)/b15-11-
InChIKeyXZZBWXZMMAYWKE-PTNGSMBKSA-N
XLogP4.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-methoxy-5-methylbenzoyl)-4-(4-methylsulfanylphenyl)but-3-enoic acid?
The IUPAC name of (Z)-3-(2-methoxy-5-methylbenzoyl)-4-(4-methylsulfanylphenyl)but-3-enoic acid (CID 92956194) is (Z)-3-(2-methoxy-5-methylbenzoyl)-4-(4-methylsulfanylphenyl)but-3-enoic acid.
What is the SMILES notation for (Z)-3-(2-methoxy-5-methylbenzoyl)-4-(4-methylsulfanylphenyl)but-3-enoic acid?
The canonical SMILES for (Z)-3-(2-methoxy-5-methylbenzoyl)-4-(4-methylsulfanylphenyl)but-3-enoic acid is COc1ccc(C)cc1C(=O)/C(=C\c1ccc(SC)cc1)CC(=O)O.
What is the InChIKey of (Z)-3-(2-methoxy-5-methylbenzoyl)-4-(4-methylsulfanylphenyl)but-3-enoic acid?
The InChIKey is XZZBWXZMMAYWKE-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H20O4S/c1-13-4-9-18(24-2)17(10-13)20(23)15(12-19(21)22)11-14-5-7-16(25-3)8-6-14/h4-11H,12H2,1-3H3,(H,21,22)/b15-11-.
What are the key properties of (Z)-3-(2-methoxy-5-methylbenzoyl)-4-(4-methylsulfanylphenyl)but-3-enoic acid?
(Z)-3-(2-methoxy-5-methylbenzoyl)-4-(4-methylsulfanylphenyl)but-3-enoic acid has a molecular weight of 356.44 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-methoxy-5-methylbenzoyl)-4-(4-methylsulfanylphenyl)but-3-enoic acid is sourced from PubChem (CID 92956194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).