(E)-3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]phenyl]prop-2-enoic acid

C19H17NO4 — CID 15516574

IUPAC(E)-3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(CCCn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C19H17NO4/c21-18(22)12-11-15-9-7-14(8-10-15)4-3-13-20-16-5-1-2-6-17(16)24-19(20)23/h1-2,5-12H,3-4,13H2,(H,21,22)/b12-11+
InChIKeyVMGFOBYIRSOIGR-VAWYXSNFSA-N
MW323.35 g/mol
LogP3.33
Rot. Bonds6

About (E)-3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]phenyl]prop-2-enoic acid

(E)-3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]phenyl]prop-2-enoic acid (PubChem CID 15516574) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (E)-3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]phenyl]prop-2-enoic acid
PubChem CID15516574
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(E)-3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(CCCn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C19H17NO4/c21-18(22)12-11-15-9-7-14(8-10-15)4-3-13-20-16-5-1-2-6-17(16)24-19(20)23/h1-2,5-12H,3-4,13H2,(H,21,22)/b12-11+
InChIKeyVMGFOBYIRSOIGR-VAWYXSNFSA-N
XLogP3.33
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.33
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]phenyl]prop-2-enoic acid (CID 15516574) is (E)-3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(CCCn2c(=O)oc3ccccc32)cc1.
What is the InChIKey of (E)-3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]phenyl]prop-2-enoic acid?
The InChIKey is VMGFOBYIRSOIGR-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H17NO4/c21-18(22)12-11-15-9-7-14(8-10-15)4-3-13-20-16-5-1-2-6-17(16)24-19(20)23/h1-2,5-12H,3-4,13H2,(H,21,22)/b12-11+.
What are the key properties of (E)-3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]phenyl]prop-2-enoic acid has a molecular weight of 323.35 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 15516574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).