(E)-7-[4-[4-(4-phenoxybutylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid

C32H33N3O5 — CID 10768772

IUPAC(E)-7-[4-[4-(4-phenoxybutylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCCOc3ccccc3)co2)cc1)c1cccnc1
InChIInChI=1S/C32H33N3O5/c36-30(37)14-6-2-5-13-28(26-10-9-19-33-22-26)24-15-17-25(18-16-24)32-35-29(23-40-32)31(38)34-20-7-8-21-39-27-11-3-1-4-12-27/h1,3-4,9-13,15-19,22-23H,2,5-8,14,20-21H2,(H,34,38)(H,36,37)/b28-13+
InChIKeyUTAFETDONDFNBQ-XODNFHPESA-N
MW539.63 g/mol
LogP6.40
Rot. Bonds15

About (E)-7-[4-[4-(4-phenoxybutylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid

(E)-7-[4-[4-(4-phenoxybutylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 10768772) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is (E)-7-[4-[4-(4-phenoxybutylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[4-[4-(4-phenoxybutylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
PubChem CID10768772
Molecular FormulaC32H33N3O5
Molecular Weight539.63 g/mol
Exact Mass539.24
IUPAC Name(E)-7-[4-[4-(4-phenoxybutylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCCOc3ccccc3)co2)cc1)c1cccnc1
InChIInChI=1S/C32H33N3O5/c36-30(37)14-6-2-5-13-28(26-10-9-19-33-22-26)24-15-17-25(18-16-24)32-35-29(23-40-32)31(38)34-20-7-8-21-39-27-11-3-1-4-12-27/h1,3-4,9-13,15-19,22-23H,2,5-8,14,20-21H2,(H,34,38)(H,36,37)/b28-13+
InChIKeyUTAFETDONDFNBQ-XODNFHPESA-N
XLogP6.40
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-[4-(4-phenoxybutylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-7-[4-[4-(4-phenoxybutylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (CID 10768772) is (E)-7-[4-[4-(4-phenoxybutylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-7-[4-[4-(4-phenoxybutylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-7-[4-[4-(4-phenoxybutylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCCOc3ccccc3)co2)cc1)c1cccnc1.
What is the InChIKey of (E)-7-[4-[4-(4-phenoxybutylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is UTAFETDONDFNBQ-XODNFHPESA-N. The full InChI is InChI=1S/C32H33N3O5/c36-30(37)14-6-2-5-13-28(26-10-9-19-33-22-26)24-15-17-25(18-16-24)32-35-29(23-40-32)31(38)34-20-7-8-21-39-27-11-3-1-4-12-27/h1,3-4,9-13,15-19,22-23H,2,5-8,14,20-21H2,(H,34,38)(H,36,37)/b28-13+.
What are the key properties of (E)-7-[4-[4-(4-phenoxybutylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
(E)-7-[4-[4-(4-phenoxybutylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 539.63 g/mol, XLogP of 6.40, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[4-[4-(4-phenoxybutylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 10768772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).