[(E)-4-(4-methoxyphenyl)-4-oxobut-2-en-2-yl] 4-methoxybenzoate

C19H18O5 — CID 169006937

IUPAC[(E)-4-(4-methoxyphenyl)-4-oxobut-2-en-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)/C=C(\C)OC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C19H18O5/c1-13(12-18(20)14-4-8-16(22-2)9-5-14)24-19(21)15-6-10-17(23-3)11-7-15/h4-12H,1-3H3/b13-12+
InChIKeyUDHPPTFJEDUHRM-OUKQBFOZSA-N
MW326.35 g/mol
LogP3.65
Rot. Bonds6

About [(E)-4-(4-methoxyphenyl)-4-oxobut-2-en-2-yl] 4-methoxybenzoate

[(E)-4-(4-methoxyphenyl)-4-oxobut-2-en-2-yl] 4-methoxybenzoate (PubChem CID 169006937) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is [(E)-4-(4-methoxyphenyl)-4-oxobut-2-en-2-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(E)-4-(4-methoxyphenyl)-4-oxobut-2-en-2-yl] 4-methoxybenzoate
PubChem CID169006937
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name[(E)-4-(4-methoxyphenyl)-4-oxobut-2-en-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)/C=C(\C)OC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C19H18O5/c1-13(12-18(20)14-4-8-16(22-2)9-5-14)24-19(21)15-6-10-17(23-3)11-7-15/h4-12H,1-3H3/b13-12+
InChIKeyUDHPPTFJEDUHRM-OUKQBFOZSA-N
XLogP3.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-4-oxo-4-phenylbut-2-en-2-yl] 4-chlorobenzoate
CID 169006940
3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one
CID 135039822
CID 59098785
CID 59098785
(Z)-3-alumanyloxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 157274158
(E)-3-(4-methoxyphenyl)-1-phenylpent-2-en-1-one
CID 135075979
1-(4-methoxyphenyl)-4,4-dimethyl-3-sulfanylpent-2-en-1-one
CID 173499199
formic acid;methyl 4-methoxybenzoate
CID 159779883
ethenyl 4-methoxybenzoate;propan-2-one
CID 70140612
1,5-bis(4-methoxyphenyl)-3-methylsulfanylpent-2-ene-1,5-dione
CID 1037208
3-chloro-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27468
3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 799198
1-(4-chlorophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 799452

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(4-methoxyphenyl)-4-oxobut-2-en-2-yl] 4-methoxybenzoate?
The IUPAC name of [(E)-4-(4-methoxyphenyl)-4-oxobut-2-en-2-yl] 4-methoxybenzoate (CID 169006937) is [(E)-4-(4-methoxyphenyl)-4-oxobut-2-en-2-yl] 4-methoxybenzoate.
What is the SMILES notation for [(E)-4-(4-methoxyphenyl)-4-oxobut-2-en-2-yl] 4-methoxybenzoate?
The canonical SMILES for [(E)-4-(4-methoxyphenyl)-4-oxobut-2-en-2-yl] 4-methoxybenzoate is COc1ccc(C(=O)/C=C(\C)OC(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(E)-4-(4-methoxyphenyl)-4-oxobut-2-en-2-yl] 4-methoxybenzoate?
The InChIKey is UDHPPTFJEDUHRM-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H18O5/c1-13(12-18(20)14-4-8-16(22-2)9-5-14)24-19(21)15-6-10-17(23-3)11-7-15/h4-12H,1-3H3/b13-12+.
What are the key properties of [(E)-4-(4-methoxyphenyl)-4-oxobut-2-en-2-yl] 4-methoxybenzoate?
[(E)-4-(4-methoxyphenyl)-4-oxobut-2-en-2-yl] 4-methoxybenzoate has a molecular weight of 326.35 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(4-methoxyphenyl)-4-oxobut-2-en-2-yl] 4-methoxybenzoate is sourced from PubChem (CID 169006937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).