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

C33H41N3O5 — CID 10530889

IUPAC(E)-7-[4-[4-[3-(1-cyclohexylethoxy)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESCC(OCCCNC(=O)c1coc(-c2ccc(/C(=C\CCCCC(=O)O)c3cccnc3)cc2)n1)C1CCCCC1
InChIInChI=1S/C33H41N3O5/c1-24(25-10-4-2-5-11-25)40-21-9-20-35-32(39)30-23-41-33(36-30)27-17-15-26(16-18-27)29(28-12-8-19-34-22-28)13-6-3-7-14-31(37)38/h8,12-13,15-19,22-25H,2-7,9-11,14,20-21H2,1H3,(H,35,39)(H,37,38)/b29-13+
InChIKeyVDSYMHSEFRKHET-VFLNYLIXSA-N
MW559.71 g/mol
LogP6.92
Rot. Bonds15

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

(E)-7-[4-[4-[3-(1-cyclohexylethoxy)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 10530889) has the molecular formula C33H41N3O5 and a molecular weight of 559.71 g/mol. Its IUPAC name is (E)-7-[4-[4-[3-(1-cyclohexylethoxy)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[4-[4-[3-(1-cyclohexylethoxy)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
PubChem CID10530889
Molecular FormulaC33H41N3O5
Molecular Weight559.71 g/mol
Exact Mass559.30
IUPAC Name(E)-7-[4-[4-[3-(1-cyclohexylethoxy)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESCC(OCCCNC(=O)c1coc(-c2ccc(/C(=C\CCCCC(=O)O)c3cccnc3)cc2)n1)C1CCCCC1
InChIInChI=1S/C33H41N3O5/c1-24(25-10-4-2-5-11-25)40-21-9-20-35-32(39)30-23-41-33(36-30)27-17-15-26(16-18-27)29(28-12-8-19-34-22-28)13-6-3-7-14-31(37)38/h8,12-13,15-19,22-25H,2-7,9-11,14,20-21H2,1H3,(H,35,39)(H,37,38)/b29-13+
InChIKeyVDSYMHSEFRKHET-VFLNYLIXSA-N
XLogP6.92
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 56.92
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

N-{2-[ethyl(phenyl)amino]ethyl}-1-{[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxamide
CID 3238586
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
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
ALP-POS-ced8ea4d-12
CID 156906590
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

Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-[4-[3-(1-cyclohexylethoxy)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-7-[4-[4-[3-(1-cyclohexylethoxy)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (CID 10530889) is (E)-7-[4-[4-[3-(1-cyclohexylethoxy)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-7-[4-[4-[3-(1-cyclohexylethoxy)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-7-[4-[4-[3-(1-cyclohexylethoxy)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is CC(OCCCNC(=O)c1coc(-c2ccc(/C(=C\CCCCC(=O)O)c3cccnc3)cc2)n1)C1CCCCC1.
What is the InChIKey of (E)-7-[4-[4-[3-(1-cyclohexylethoxy)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is VDSYMHSEFRKHET-VFLNYLIXSA-N. The full InChI is InChI=1S/C33H41N3O5/c1-24(25-10-4-2-5-11-25)40-21-9-20-35-32(39)30-23-41-33(36-30)27-17-15-26(16-18-27)29(28-12-8-19-34-22-28)13-6-3-7-14-31(37)38/h8,12-13,15-19,22-25H,2-7,9-11,14,20-21H2,1H3,(H,35,39)(H,37,38)/b29-13+.
What are the key properties of (E)-7-[4-[4-[3-(1-cyclohexylethoxy)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
(E)-7-[4-[4-[3-(1-cyclohexylethoxy)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 559.71 g/mol, XLogP of 6.92, 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-[3-(1-cyclohexylethoxy)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 10530889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).