(E)-3-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid

C17H13NO3 — CID 5399177

IUPAC(E)-3-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid
SMILESCc1ccc(-c2onc3ccc(/C=C/C(=O)O)cc23)cc1
InChIInChI=1S/C17H13NO3/c1-11-2-6-13(7-3-11)17-14-10-12(5-9-16(19)20)4-8-15(14)18-21-17/h2-10H,1H3,(H,19,20)/b9-5+
InChIKeyYPDPEHKRYOMXIP-WEVVVXLNSA-N
MW279.30 g/mol
LogP3.90
Rot. Bonds3

About (E)-3-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid

(E)-3-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid (PubChem CID 5399177) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is (E)-3-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid
PubChem CID5399177
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name(E)-3-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid
SMILESCc1ccc(-c2onc3ccc(/C=C/C(=O)O)cc23)cc1
InChIInChI=1S/C17H13NO3/c1-11-2-6-13(7-3-11)17-14-10-12(5-9-16(19)20)4-8-15(14)18-21-17/h2-10H,1H3,(H,19,20)/b9-5+
InChIKeyYPDPEHKRYOMXIP-WEVVVXLNSA-N
XLogP3.90
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.90
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-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid (CID 5399177) is (E)-3-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid is Cc1ccc(-c2onc3ccc(/C=C/C(=O)O)cc23)cc1.
What is the InChIKey of (E)-3-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid?
The InChIKey is YPDPEHKRYOMXIP-WEVVVXLNSA-N. The full InChI is InChI=1S/C17H13NO3/c1-11-2-6-13(7-3-11)17-14-10-12(5-9-16(19)20)4-8-15(14)18-21-17/h2-10H,1H3,(H,19,20)/b9-5+.
What are the key properties of (E)-3-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid?
(E)-3-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid has a molecular weight of 279.30 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 5399177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).