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

C31H37N3O5 — CID 10554249

IUPAC(E)-7-[4-[4-(3-cyclohexyloxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCOC3CCCCC3)co2)cc1)c1cccnc1
InChIInChI=1S/C31H37N3O5/c35-29(36)13-6-2-5-12-27(25-9-7-18-32-21-25)23-14-16-24(17-15-23)31-34-28(22-39-31)30(37)33-19-8-20-38-26-10-3-1-4-11-26/h7,9,12,14-18,21-22,26H,1-6,8,10-11,13,19-20H2,(H,33,37)(H,35,36)/b27-12+
InChIKeyWHLKEJMJCAGFRW-KKMKTNMSSA-N
MW531.65 g/mol
LogP6.28
Rot. Bonds14

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

(E)-7-[4-[4-(3-cyclohexyloxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 10554249) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is (E)-7-[4-[4-(3-cyclohexyloxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[4-[4-(3-cyclohexyloxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
PubChem CID10554249
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Name(E)-7-[4-[4-(3-cyclohexyloxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCOC3CCCCC3)co2)cc1)c1cccnc1
InChIInChI=1S/C31H37N3O5/c35-29(36)13-6-2-5-12-27(25-9-7-18-32-21-25)23-14-16-24(17-15-23)31-34-28(22-39-31)30(37)33-19-8-20-38-26-10-3-1-4-11-26/h7,9,12,14-18,21-22,26H,1-6,8,10-11,13,19-20H2,(H,33,37)(H,35,36)/b27-12+
InChIKeyWHLKEJMJCAGFRW-KKMKTNMSSA-N
XLogP6.28
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 56.28
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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Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-[4-(3-cyclohexyloxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-7-[4-[4-(3-cyclohexyloxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (CID 10554249) is (E)-7-[4-[4-(3-cyclohexyloxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-7-[4-[4-(3-cyclohexyloxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-7-[4-[4-(3-cyclohexyloxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCOC3CCCCC3)co2)cc1)c1cccnc1.
What is the InChIKey of (E)-7-[4-[4-(3-cyclohexyloxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is WHLKEJMJCAGFRW-KKMKTNMSSA-N. The full InChI is InChI=1S/C31H37N3O5/c35-29(36)13-6-2-5-12-27(25-9-7-18-32-21-25)23-14-16-24(17-15-23)31-34-28(22-39-31)30(37)33-19-8-20-38-26-10-3-1-4-11-26/h7,9,12,14-18,21-22,26H,1-6,8,10-11,13,19-20H2,(H,33,37)(H,35,36)/b27-12+.
What are the key properties of (E)-7-[4-[4-(3-cyclohexyloxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
(E)-7-[4-[4-(3-cyclohexyloxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 531.65 g/mol, XLogP of 6.28, 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-cyclohexyloxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 10554249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).