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

C30H29N3O4 — CID 10720045

IUPAC(E)-7-[4-[4-(2-phenylethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCc3ccccc3)co2)cc1)c1cccnc1
InChIInChI=1S/C30H29N3O4/c34-28(35)12-6-2-5-11-26(25-10-7-18-31-20-25)23-13-15-24(16-14-23)30-33-27(21-37-30)29(36)32-19-17-22-8-3-1-4-9-22/h1,3-4,7-11,13-16,18,20-21H,2,5-6,12,17,19H2,(H,32,36)(H,34,35)/b26-11+
InChIKeyDOIVAJMCRLNJKI-KBKYJPHKSA-N
MW495.58 g/mol
LogP5.79
Rot. Bonds12

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

(E)-7-[4-[4-(2-phenylethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 10720045) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is (E)-7-[4-[4-(2-phenylethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[4-[4-(2-phenylethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
PubChem CID10720045
Molecular FormulaC30H29N3O4
Molecular Weight495.58 g/mol
Exact Mass495.22
IUPAC Name(E)-7-[4-[4-(2-phenylethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCc3ccccc3)co2)cc1)c1cccnc1
InChIInChI=1S/C30H29N3O4/c34-28(35)12-6-2-5-11-26(25-10-7-18-31-20-25)23-13-15-24(16-14-23)30-33-27(21-37-30)29(36)32-19-17-22-8-3-1-4-9-22/h1,3-4,7-11,13-16,18,20-21H,2,5-6,12,17,19H2,(H,32,36)(H,34,35)/b26-11+
InChIKeyDOIVAJMCRLNJKI-KBKYJPHKSA-N
XLogP5.79
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.79
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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Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-[4-(2-phenylethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-7-[4-[4-(2-phenylethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (CID 10720045) is (E)-7-[4-[4-(2-phenylethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-7-[4-[4-(2-phenylethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-7-[4-[4-(2-phenylethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCc3ccccc3)co2)cc1)c1cccnc1.
What is the InChIKey of (E)-7-[4-[4-(2-phenylethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is DOIVAJMCRLNJKI-KBKYJPHKSA-N. The full InChI is InChI=1S/C30H29N3O4/c34-28(35)12-6-2-5-11-26(25-10-7-18-31-20-25)23-13-15-24(16-14-23)30-33-27(21-37-30)29(36)32-19-17-22-8-3-1-4-9-22/h1,3-4,7-11,13-16,18,20-21H,2,5-6,12,17,19H2,(H,32,36)(H,34,35)/b26-11+.
What are the key properties of (E)-7-[4-[4-(2-phenylethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
(E)-7-[4-[4-(2-phenylethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 495.58 g/mol, XLogP of 5.79, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[4-[4-(2-phenylethylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 10720045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).