(E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoic acid

C25H29NO4 — CID 10158313

IUPAC(E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoic acid
SMILESCCOc1c(-c2noc3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C25H29NO4/c1-7-29-25-19(15(4)5)12-18(14(2)3)13-21(25)24-20-11-17(16(6)10-23(27)28)8-9-22(20)30-26-24/h8-15H,7H2,1-6H3,(H,27,28)/b16-10+
InChIKeyRKEPFESSUYKZDD-MHWRWJLKSA-N
MW407.51 g/mol
LogP6.63
Rot. Bonds7

About (E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoic acid

(E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoic acid (PubChem CID 10158313) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is (E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoic acid
PubChem CID10158313
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name(E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoic acid
SMILESCCOc1c(-c2noc3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C25H29NO4/c1-7-29-25-19(15(4)5)12-18(14(2)3)13-21(25)24-20-11-17(16(6)10-23(27)28)8-9-22(20)30-26-24/h8-15H,7H2,1-6H3,(H,27,28)/b16-10+
InChIKeyRKEPFESSUYKZDD-MHWRWJLKSA-N
XLogP6.63
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 56.63
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-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoic acid (CID 10158313) is (E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoic acid is CCOc1c(-c2noc3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C.
What is the InChIKey of (E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoic acid?
The InChIKey is RKEPFESSUYKZDD-MHWRWJLKSA-N. The full InChI is InChI=1S/C25H29NO4/c1-7-29-25-19(15(4)5)12-18(14(2)3)13-21(25)24-20-11-17(16(6)10-23(27)28)8-9-22(20)30-26-24/h8-15H,7H2,1-6H3,(H,27,28)/b16-10+.
What are the key properties of (E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoic acid?
(E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoic acid has a molecular weight of 407.51 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoic acid is sourced from PubChem (CID 10158313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).