(E)-2-acetamido-3-(4-benzoyloxyphenyl)prop-2-enoic acid

C18H15NO5 — CID 171377752

IUPAC(E)-2-acetamido-3-(4-benzoyloxyphenyl)prop-2-enoic acid
SMILESCC(=O)N/C(=C/c1ccc(OC(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H15NO5/c1-12(20)19-16(17(21)22)11-13-7-9-15(10-8-13)24-18(23)14-5-3-2-4-6-14/h2-11H,1H3,(H,19,20)(H,21,22)/b16-11+
InChIKeyPLHQRBIVMWSNFW-LFIBNONCSA-N
MW325.32 g/mol
LogP2.47
Rot. Bonds5

About (E)-2-acetamido-3-(4-benzoyloxyphenyl)prop-2-enoic acid

(E)-2-acetamido-3-(4-benzoyloxyphenyl)prop-2-enoic acid (PubChem CID 171377752) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is (E)-2-acetamido-3-(4-benzoyloxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-acetamido-3-(4-benzoyloxyphenyl)prop-2-enoic acid
PubChem CID171377752
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name(E)-2-acetamido-3-(4-benzoyloxyphenyl)prop-2-enoic acid
SMILESCC(=O)N/C(=C/c1ccc(OC(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H15NO5/c1-12(20)19-16(17(21)22)11-13-7-9-15(10-8-13)24-18(23)14-5-3-2-4-6-14/h2-11H,1H3,(H,19,20)(H,21,22)/b16-11+
InChIKeyPLHQRBIVMWSNFW-LFIBNONCSA-N
XLogP2.47
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 171137645
(E)-2-benzamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 22148195
(E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 5399285
[4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate
CID 45276598
3-[4-(4-acetyloxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
CID 56627182
[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenyl] benzoate
CID 2315848
(Z)-3-(4-acetyloxyphenyl)-2-phenylprop-2-enoic acid
CID 102239549
[4-[(4-acetamidophenyl)iminomethyl]phenyl] benzoate
CID 1116148
(Z)-but-2-enedioic acid;phenyl benzoate
CID 172830010
[4-(hydroxyiminomethyl)phenyl] benzoate
CID 880956
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-(4-benzoyloxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-acetamido-3-(4-benzoyloxyphenyl)prop-2-enoic acid (CID 171377752) is (E)-2-acetamido-3-(4-benzoyloxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-acetamido-3-(4-benzoyloxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-acetamido-3-(4-benzoyloxyphenyl)prop-2-enoic acid is CC(=O)N/C(=C/c1ccc(OC(=O)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (E)-2-acetamido-3-(4-benzoyloxyphenyl)prop-2-enoic acid?
The InChIKey is PLHQRBIVMWSNFW-LFIBNONCSA-N. The full InChI is InChI=1S/C18H15NO5/c1-12(20)19-16(17(21)22)11-13-7-9-15(10-8-13)24-18(23)14-5-3-2-4-6-14/h2-11H,1H3,(H,19,20)(H,21,22)/b16-11+.
What are the key properties of (E)-2-acetamido-3-(4-benzoyloxyphenyl)prop-2-enoic acid?
(E)-2-acetamido-3-(4-benzoyloxyphenyl)prop-2-enoic acid has a molecular weight of 325.32 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetamido-3-(4-benzoyloxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 171377752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).