(E)-7-[4-[4-(5-phenoxypentylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid

C33H35N3O5 — CID 10769084

IUPAC(E)-7-[4-[4-(5-phenoxypentylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCCCOc3ccccc3)co2)cc1)c1cccnc1
InChIInChI=1S/C33H35N3O5/c37-31(38)15-7-2-6-14-29(27-11-10-20-34-23-27)25-16-18-26(19-17-25)33-36-30(24-41-33)32(39)35-21-8-3-9-22-40-28-12-4-1-5-13-28/h1,4-5,10-14,16-20,23-24H,2-3,6-9,15,21-22H2,(H,35,39)(H,37,38)/b29-14+
InChIKeyLACPPBQCKQXQIH-IPPBACCNSA-N
MW553.66 g/mol
LogP6.79
Rot. Bonds16

About (E)-7-[4-[4-(5-phenoxypentylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid

(E)-7-[4-[4-(5-phenoxypentylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 10769084) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is (E)-7-[4-[4-(5-phenoxypentylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[4-[4-(5-phenoxypentylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
PubChem CID10769084
Molecular FormulaC33H35N3O5
Molecular Weight553.66 g/mol
Exact Mass553.26
IUPAC Name(E)-7-[4-[4-(5-phenoxypentylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCCCOc3ccccc3)co2)cc1)c1cccnc1
InChIInChI=1S/C33H35N3O5/c37-31(38)15-7-2-6-14-29(27-11-10-20-34-23-27)25-16-18-26(19-17-25)33-36-30(24-41-33)32(39)35-21-8-3-9-22-40-28-12-4-1-5-13-28/h1,4-5,10-14,16-20,23-24H,2-3,6-9,15,21-22H2,(H,35,39)(H,37,38)/b29-14+
InChIKeyLACPPBQCKQXQIH-IPPBACCNSA-N
XLogP6.79
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 56.79
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-(5-phenoxypentylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-7-[4-[4-(5-phenoxypentylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (CID 10769084) is (E)-7-[4-[4-(5-phenoxypentylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-7-[4-[4-(5-phenoxypentylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-7-[4-[4-(5-phenoxypentylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCCCOc3ccccc3)co2)cc1)c1cccnc1.
What is the InChIKey of (E)-7-[4-[4-(5-phenoxypentylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is LACPPBQCKQXQIH-IPPBACCNSA-N. The full InChI is InChI=1S/C33H35N3O5/c37-31(38)15-7-2-6-14-29(27-11-10-20-34-23-27)25-16-18-26(19-17-25)33-36-30(24-41-33)32(39)35-21-8-3-9-22-40-28-12-4-1-5-13-28/h1,4-5,10-14,16-20,23-24H,2-3,6-9,15,21-22H2,(H,35,39)(H,37,38)/b29-14+.
What are the key properties of (E)-7-[4-[4-(5-phenoxypentylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
(E)-7-[4-[4-(5-phenoxypentylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 553.66 g/mol, XLogP of 6.79, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[4-[4-(5-phenoxypentylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 10769084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).