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

C27H31N3O5 — CID 10790792

IUPAC(E)-7-[4-[4-(3-ethoxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESCCOCCCNC(=O)c1coc(-c2ccc(/C(=C\CCCCC(=O)O)c3cccnc3)cc2)n1
InChIInChI=1S/C27H31N3O5/c1-2-34-17-7-16-29-26(33)24-19-35-27(30-24)21-13-11-20(12-14-21)23(22-8-6-15-28-18-22)9-4-3-5-10-25(31)32/h6,8-9,11-15,18-19H,2-5,7,10,16-17H2,1H3,(H,29,33)(H,31,32)/b23-9+
InChIKeyJYWDWTWKTYLBED-NUGSKGIGSA-N
MW477.56 g/mol
LogP4.97
Rot. Bonds14

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

(E)-7-[4-[4-(3-ethoxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 10790792) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is (E)-7-[4-[4-(3-ethoxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[4-[4-(3-ethoxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
PubChem CID10790792
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name(E)-7-[4-[4-(3-ethoxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESCCOCCCNC(=O)c1coc(-c2ccc(/C(=C\CCCCC(=O)O)c3cccnc3)cc2)n1
InChIInChI=1S/C27H31N3O5/c1-2-34-17-7-16-29-26(33)24-19-35-27(30-24)21-13-11-20(12-14-21)23(22-8-6-15-28-18-22)9-4-3-5-10-25(31)32/h6,8-9,11-15,18-19H,2-5,7,10,16-17H2,1H3,(H,29,33)(H,31,32)/b23-9+
InChIKeyJYWDWTWKTYLBED-NUGSKGIGSA-N
XLogP4.97
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.97
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-ethoxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-7-[4-[4-(3-ethoxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (CID 10790792) is (E)-7-[4-[4-(3-ethoxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-7-[4-[4-(3-ethoxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-7-[4-[4-(3-ethoxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is CCOCCCNC(=O)c1coc(-c2ccc(/C(=C\CCCCC(=O)O)c3cccnc3)cc2)n1.
What is the InChIKey of (E)-7-[4-[4-(3-ethoxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is JYWDWTWKTYLBED-NUGSKGIGSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-2-34-17-7-16-29-26(33)24-19-35-27(30-24)21-13-11-20(12-14-21)23(22-8-6-15-28-18-22)9-4-3-5-10-25(31)32/h6,8-9,11-15,18-19H,2-5,7,10,16-17H2,1H3,(H,29,33)(H,31,32)/b23-9+.
What are the key properties of (E)-7-[4-[4-(3-ethoxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
(E)-7-[4-[4-(3-ethoxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 477.56 g/mol, XLogP of 4.97, 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-ethoxypropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 10790792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).