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

C29H27N3O4 — CID 15462462

IUPAC(E)-7-[4-[4-(benzylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCc3ccccc3)co2)cc1)c1cccnc1
InChIInChI=1S/C29H27N3O4/c33-27(34)12-6-2-5-11-25(24-10-7-17-30-19-24)22-13-15-23(16-14-22)29-32-26(20-36-29)28(35)31-18-21-8-3-1-4-9-21/h1,3-4,7-11,13-17,19-20H,2,5-6,12,18H2,(H,31,35)(H,33,34)/b25-11+
InChIKeyGZYRADOPCAPBPA-OPEKNORGSA-N
MW481.55 g/mol
LogP5.74
Rot. Bonds11

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

(E)-7-[4-[4-(benzylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 15462462) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is (E)-7-[4-[4-(benzylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[4-[4-(benzylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
PubChem CID15462462
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Name(E)-7-[4-[4-(benzylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCc3ccccc3)co2)cc1)c1cccnc1
InChIInChI=1S/C29H27N3O4/c33-27(34)12-6-2-5-11-25(24-10-7-17-30-19-24)22-13-15-23(16-14-22)29-32-26(20-36-29)28(35)31-18-21-8-3-1-4-9-21/h1,3-4,7-11,13-17,19-20H,2,5-6,12,18H2,(H,31,35)(H,33,34)/b25-11+
InChIKeyGZYRADOPCAPBPA-OPEKNORGSA-N
XLogP5.74
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-(Phenoxymethyl)phenyl)-1-(5-(pyridin-2-yl)oxazol-2-yl)propan-1-one
CID 16736226
6-[2-(3-Biphenyl-4-ylpropanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid
CID 24799115
(2s)-3-{4-[3-(5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)propyl]phenyl}-2-(1h-Pyrrol-1-Yl)propanoic Acid
CID 24963031
Phenylpropanoic acid derivative, 40
CID 25014794
3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[2-(pyridine-3-carbonyl)anilino]propanoic acid
CID 21700407
3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[2-(pyridine-4-carbonyl)anilino]propanoic acid
CID 21700419
5-{[4-(3-acetamidophenyl)phenyl]methyl}-N-[2-(pyridin-3-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 24901446
5-{[4-(3-acetamidophenyl)phenyl]methyl}-N-[2-(pyridin-4-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 24901447
ALP-POS-ced8ea4d-12
CID 156906590
4-{7-Oxo-7-[5-(pyridin-2-yl)-1,3-oxazol-2-yl]heptyl}benzoic acid
CID 16736446
Phenylpropanoic acid derivative, 55
CID 10296059
Phenylpropanoic acid derivative, 29
CID 44263417

Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-[4-(benzylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-7-[4-[4-(benzylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (CID 15462462) is (E)-7-[4-[4-(benzylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-7-[4-[4-(benzylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-7-[4-[4-(benzylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCc3ccccc3)co2)cc1)c1cccnc1.
What is the InChIKey of (E)-7-[4-[4-(benzylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is GZYRADOPCAPBPA-OPEKNORGSA-N. The full InChI is InChI=1S/C29H27N3O4/c33-27(34)12-6-2-5-11-25(24-10-7-17-30-19-24)22-13-15-23(16-14-22)29-32-26(20-36-29)28(35)31-18-21-8-3-1-4-9-21/h1,3-4,7-11,13-17,19-20H,2,5-6,12,18H2,(H,31,35)(H,33,34)/b25-11+.
What are the key properties of (E)-7-[4-[4-(benzylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
(E)-7-[4-[4-(benzylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 481.55 g/mol, XLogP of 5.74, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[4-[4-(benzylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 15462462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).