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

C32H33N3O5 — CID 10840154

IUPAC(E)-7-[4-[4-[3-(4-methoxyphenyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESCOc1ccc(CCCNC(=O)c2coc(-c3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)n2)cc1
InChIInChI=1S/C32H33N3O5/c1-39-27-17-11-23(12-18-27)7-5-20-34-31(38)29-22-40-32(35-29)25-15-13-24(14-16-25)28(26-8-6-19-33-21-26)9-3-2-4-10-30(36)37/h6,8-9,11-19,21-22H,2-5,7,10,20H2,1H3,(H,34,38)(H,36,37)/b28-9+
InChIKeySTXGLNVWWYTFOV-HIUVJMHLSA-N
MW539.63 g/mol
LogP6.18
Rot. Bonds14

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

(E)-7-[4-[4-[3-(4-methoxyphenyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 10840154) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is (E)-7-[4-[4-[3-(4-methoxyphenyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[4-[4-[3-(4-methoxyphenyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
PubChem CID10840154
Molecular FormulaC32H33N3O5
Molecular Weight539.63 g/mol
Exact Mass539.24
IUPAC Name(E)-7-[4-[4-[3-(4-methoxyphenyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESCOc1ccc(CCCNC(=O)c2coc(-c3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)n2)cc1
InChIInChI=1S/C32H33N3O5/c1-39-27-17-11-23(12-18-27)7-5-20-34-31(38)29-22-40-32(35-29)25-15-13-24(14-16-25)28(26-8-6-19-33-21-26)9-3-2-4-10-30(36)37/h6,8-9,11-19,21-22H,2-5,7,10,20H2,1H3,(H,34,38)(H,36,37)/b28-9+
InChIKeySTXGLNVWWYTFOV-HIUVJMHLSA-N
XLogP6.18
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 56.18
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

1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-3-(4-(benzyloxy)phenyl)propane
CID 16735159
3-(4-(Phenoxymethyl)phenyl)-1-(5-(pyridin-2-yl)oxazol-2-yl)propan-1-one
CID 16736226
(S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-pyrrol-1-yl-propionic acid
CID 9866595
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-Methoxyphenyl)-N-(Pyridin-4-Ylmethyl)-1,3-Oxazole-4-Carboxamide
CID 56643097
ALP-POS-ced8ea4d-12
CID 156906590
Phenylpropanoic acid derivative, 55
CID 10296059
Phenylpropanoic acid derivative, 74
CID 44263427
(R)-2-(2-(4-(2-ethyloxazol-4-yl)phenoxy)ethylamino)-1-(pyridin-3-yl)ethanol
CID 9946573
(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-(4-methoxyphenyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-7-[4-[4-[3-(4-methoxyphenyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (CID 10840154) is (E)-7-[4-[4-[3-(4-methoxyphenyl)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-(4-methoxyphenyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-7-[4-[4-[3-(4-methoxyphenyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is COc1ccc(CCCNC(=O)c2coc(-c3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)n2)cc1.
What is the InChIKey of (E)-7-[4-[4-[3-(4-methoxyphenyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is STXGLNVWWYTFOV-HIUVJMHLSA-N. The full InChI is InChI=1S/C32H33N3O5/c1-39-27-17-11-23(12-18-27)7-5-20-34-31(38)29-22-40-32(35-29)25-15-13-24(14-16-25)28(26-8-6-19-33-21-26)9-3-2-4-10-30(36)37/h6,8-9,11-19,21-22H,2-5,7,10,20H2,1H3,(H,34,38)(H,36,37)/b28-9+.
What are the key properties of (E)-7-[4-[4-[3-(4-methoxyphenyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
(E)-7-[4-[4-[3-(4-methoxyphenyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 539.63 g/mol, XLogP of 6.18, 14 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-(4-methoxyphenyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 10840154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).