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

C30H35N3O5 — CID 10768214

IUPAC(E)-7-[4-[4-(2-cyclohexyloxyethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCOC3CCCCC3)co2)cc1)c1cccnc1
InChIInChI=1S/C30H35N3O5/c34-28(35)12-6-2-5-11-26(24-8-7-17-31-20-24)22-13-15-23(16-14-22)30-33-27(21-38-30)29(36)32-18-19-37-25-9-3-1-4-10-25/h7-8,11,13-17,20-21,25H,1-6,9-10,12,18-19H2,(H,32,36)(H,34,35)/b26-11+
InChIKeyXJKMOZFCIYEDDT-KBKYJPHKSA-N
MW517.63 g/mol
LogP5.89
Rot. Bonds13

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

(E)-7-[4-[4-(2-cyclohexyloxyethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 10768214) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is (E)-7-[4-[4-(2-cyclohexyloxyethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[4-[4-(2-cyclohexyloxyethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
PubChem CID10768214
Molecular FormulaC30H35N3O5
Molecular Weight517.63 g/mol
Exact Mass517.26
IUPAC Name(E)-7-[4-[4-(2-cyclohexyloxyethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCOC3CCCCC3)co2)cc1)c1cccnc1
InChIInChI=1S/C30H35N3O5/c34-28(35)12-6-2-5-11-26(24-8-7-17-31-20-24)22-13-15-23(16-14-22)30-33-27(21-38-30)29(36)32-18-19-37-25-9-3-1-4-10-25/h7-8,11,13-17,20-21,25H,1-6,9-10,12,18-19H2,(H,32,36)(H,34,35)/b26-11+
InChIKeyXJKMOZFCIYEDDT-KBKYJPHKSA-N
XLogP5.89
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.89
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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Related Compounds

6-[2-(3-Biphenyl-4-ylpropanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid
CID 24799115
N-{2-[ethyl(phenyl)amino]ethyl}-1-{[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxamide
CID 3238586
2-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl]acetamide
CID 57948490
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
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
Phenylpropanoic acid derivative, 74
CID 44263427
Phenylpropanoic acid derivative, 75
CID 44263428
(E)-7-{4-[4-(4-Cyclohexyl-butylcarbamoyl)-oxazol-2-yl]-phenyl}-7-pyridin-3-yl-hept-6-enoic acid
CID 9958626
N-[[4-[4-(3-methylpiperidine-1-carbonyl)-1,3-oxazol-2-yl]phenyl]methyl]-2-phenylacetamide
CID 10126996

Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-[4-(2-cyclohexyloxyethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-7-[4-[4-(2-cyclohexyloxyethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (CID 10768214) is (E)-7-[4-[4-(2-cyclohexyloxyethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-7-[4-[4-(2-cyclohexyloxyethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-7-[4-[4-(2-cyclohexyloxyethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCOC3CCCCC3)co2)cc1)c1cccnc1.
What is the InChIKey of (E)-7-[4-[4-(2-cyclohexyloxyethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is XJKMOZFCIYEDDT-KBKYJPHKSA-N. The full InChI is InChI=1S/C30H35N3O5/c34-28(35)12-6-2-5-11-26(24-8-7-17-31-20-24)22-13-15-23(16-14-22)30-33-27(21-38-30)29(36)32-18-19-37-25-9-3-1-4-10-25/h7-8,11,13-17,20-21,25H,1-6,9-10,12,18-19H2,(H,32,36)(H,34,35)/b26-11+.
What are the key properties of (E)-7-[4-[4-(2-cyclohexyloxyethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
(E)-7-[4-[4-(2-cyclohexyloxyethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 517.63 g/mol, XLogP of 5.89, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[4-[4-(2-cyclohexyloxyethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 10768214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).