(E)-3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enoic acid

C18H11Cl2NO3 — CID 155535843

IUPAC(E)-3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1
InChIInChI=1S/C18H11Cl2NO3/c19-13-7-6-12(10-14(13)20)17-18(11-4-2-1-3-5-11)24-15(21-17)8-9-16(22)23/h1-10H,(H,22,23)/b9-8+
InChIKeyZPIIPYGHGSVGBX-CMDGGOBGSA-N
MW360.20 g/mol
LogP5.41
Rot. Bonds4

About (E)-3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enoic acid

(E)-3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enoic acid (PubChem CID 155535843) has the molecular formula C18H11Cl2NO3 and a molecular weight of 360.20 g/mol. Its IUPAC name is (E)-3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enoic acid
PubChem CID155535843
Molecular FormulaC18H11Cl2NO3
Molecular Weight360.20 g/mol
Exact Mass359.01
IUPAC Name(E)-3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1
InChIInChI=1S/C18H11Cl2NO3/c19-13-7-6-12(10-14(13)20)17-18(11-4-2-1-3-5-11)24-15(21-17)8-9-16(22)23/h1-10H,(H,22,23)/b9-8+
InChIKeyZPIIPYGHGSVGBX-CMDGGOBGSA-N
XLogP5.41
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.20
LogP ≤ 55.41
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enoic acid (CID 155535843) is (E)-3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1.
What is the InChIKey of (E)-3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enoic acid?
The InChIKey is ZPIIPYGHGSVGBX-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H11Cl2NO3/c19-13-7-6-12(10-14(13)20)17-18(11-4-2-1-3-5-11)24-15(21-17)8-9-16(22)23/h1-10H,(H,22,23)/b9-8+.
What are the key properties of (E)-3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enoic acid?
(E)-3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enoic acid has a molecular weight of 360.20 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 155535843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).