(E)-3-(3-phenyl-2,1-benzoxazol-6-yl)prop-2-enoic acid

C16H11NO3 — CID 2145750

IUPAC(E)-3-(3-phenyl-2,1-benzoxazol-6-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(-c3ccccc3)onc2c1
InChIInChI=1S/C16H11NO3/c18-15(19)9-7-11-6-8-13-14(10-11)17-20-16(13)12-4-2-1-3-5-12/h1-10H,(H,18,19)/b9-7+
InChIKeyCJNKBAKWQGYGIS-VQHVLOKHSA-N
MW265.27 g/mol
LogP3.59
Rot. Bonds3

About (E)-3-(3-phenyl-2,1-benzoxazol-6-yl)prop-2-enoic acid

(E)-3-(3-phenyl-2,1-benzoxazol-6-yl)prop-2-enoic acid (PubChem CID 2145750) has the molecular formula C16H11NO3 and a molecular weight of 265.27 g/mol. Its IUPAC name is (E)-3-(3-phenyl-2,1-benzoxazol-6-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-phenyl-2,1-benzoxazol-6-yl)prop-2-enoic acid
PubChem CID2145750
Molecular FormulaC16H11NO3
Molecular Weight265.27 g/mol
Exact Mass265.07
IUPAC Name(E)-3-(3-phenyl-2,1-benzoxazol-6-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(-c3ccccc3)onc2c1
InChIInChI=1S/C16H11NO3/c18-15(19)9-7-11-6-8-13-14(10-11)17-20-16(13)12-4-2-1-3-5-12/h1-10H,(H,18,19)/b9-7+
InChIKeyCJNKBAKWQGYGIS-VQHVLOKHSA-N
XLogP3.59
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 53.59
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-(3-phenyl-2,1-benzoxazol-6-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-phenyl-2,1-benzoxazol-6-yl)prop-2-enoic acid (CID 2145750) is (E)-3-(3-phenyl-2,1-benzoxazol-6-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-phenyl-2,1-benzoxazol-6-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-phenyl-2,1-benzoxazol-6-yl)prop-2-enoic acid is O=C(O)/C=C/c1ccc2c(-c3ccccc3)onc2c1.
What is the InChIKey of (E)-3-(3-phenyl-2,1-benzoxazol-6-yl)prop-2-enoic acid?
The InChIKey is CJNKBAKWQGYGIS-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H11NO3/c18-15(19)9-7-11-6-8-13-14(10-11)17-20-16(13)12-4-2-1-3-5-12/h1-10H,(H,18,19)/b9-7+.
What are the key properties of (E)-3-(3-phenyl-2,1-benzoxazol-6-yl)prop-2-enoic acid?
(E)-3-(3-phenyl-2,1-benzoxazol-6-yl)prop-2-enoic acid has a molecular weight of 265.27 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-phenyl-2,1-benzoxazol-6-yl)prop-2-enoic acid is sourced from PubChem (CID 2145750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).