(E)-4-oxo-4-(5-phenoxy-2-propoxyphenyl)but-2-enoic acid

C19H18O5 — CID 82267193

IUPAC(E)-4-oxo-4-(5-phenoxy-2-propoxyphenyl)but-2-enoic acid
SMILESCCCOc1ccc(Oc2ccccc2)cc1C(=O)/C=C/C(=O)O
InChIInChI=1S/C19H18O5/c1-2-12-23-18-10-8-15(24-14-6-4-3-5-7-14)13-16(18)17(20)9-11-19(21)22/h3-11,13H,2,12H2,1H3,(H,21,22)/b11-9+
InChIKeyYTQNDYSHMWQDPO-PKNBQFBNSA-N
MW326.35 g/mol
LogP4.09
Rot. Bonds8

About (E)-4-oxo-4-(5-phenoxy-2-propoxyphenyl)but-2-enoic acid

(E)-4-oxo-4-(5-phenoxy-2-propoxyphenyl)but-2-enoic acid (PubChem CID 82267193) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is (E)-4-oxo-4-(5-phenoxy-2-propoxyphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(5-phenoxy-2-propoxyphenyl)but-2-enoic acid
PubChem CID82267193
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name(E)-4-oxo-4-(5-phenoxy-2-propoxyphenyl)but-2-enoic acid
SMILESCCCOc1ccc(Oc2ccccc2)cc1C(=O)/C=C/C(=O)O
InChIInChI=1S/C19H18O5/c1-2-12-23-18-10-8-15(24-14-6-4-3-5-7-14)13-16(18)17(20)9-11-19(21)22/h3-11,13H,2,12H2,1H3,(H,21,22)/b11-9+
InChIKeyYTQNDYSHMWQDPO-PKNBQFBNSA-N
XLogP4.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 54.09
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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Related Compounds

propan-2-yl 5-phenoxy-2-propoxybenzoate
CID 82552129
(E)-4-oxo-4-(4-propoxynaphthalen-1-yl)but-2-enoic acid
CID 82264718
(E)-4-(4-chloro-2,5-dipropoxyphenyl)-4-oxobut-2-enoic acid
CID 82551618
1-(2-ethoxy-5-phenoxyphenyl)ethanone
CID 82267161
(E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoic acid
CID 82053552
4-(2-ethoxy-5-phenoxyphenyl)-4-oxobutanoic acid
CID 82267158
methyl 3-(5-phenoxy-2-propoxyphenyl)propanoate
CID 82552125
2-chloro-1-(2-ethoxy-5-phenoxyphenyl)ethanone
CID 82267164
2-diazo-1-[2-(methoxymethoxy)-5-phenoxyphenyl]ethanone
CID 85281521
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
(E)-4-[5-methyl-2-(2-methylpropoxy)phenyl]-4-oxobut-2-enoic acid
CID 82052018
3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid
CID 77013821

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(5-phenoxy-2-propoxyphenyl)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(5-phenoxy-2-propoxyphenyl)but-2-enoic acid (CID 82267193) is (E)-4-oxo-4-(5-phenoxy-2-propoxyphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(5-phenoxy-2-propoxyphenyl)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(5-phenoxy-2-propoxyphenyl)but-2-enoic acid is CCCOc1ccc(Oc2ccccc2)cc1C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-oxo-4-(5-phenoxy-2-propoxyphenyl)but-2-enoic acid?
The InChIKey is YTQNDYSHMWQDPO-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H18O5/c1-2-12-23-18-10-8-15(24-14-6-4-3-5-7-14)13-16(18)17(20)9-11-19(21)22/h3-11,13H,2,12H2,1H3,(H,21,22)/b11-9+.
What are the key properties of (E)-4-oxo-4-(5-phenoxy-2-propoxyphenyl)but-2-enoic acid?
(E)-4-oxo-4-(5-phenoxy-2-propoxyphenyl)but-2-enoic acid has a molecular weight of 326.35 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(5-phenoxy-2-propoxyphenyl)but-2-enoic acid is sourced from PubChem (CID 82267193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).