2-[2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl]-5-(2-methoxyphenyl)-1,3-oxazol-4-yl]phenol

C26H24N2O3 — CID 145233733

IUPAC2-[2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl]-5-(2-methoxyphenyl)-1,3-oxazol-4-yl]phenol
SMILESC=Cc1[nH]cc(CCc2nc(-c3ccccc3O)c(-c3ccccc3OC)o2)c1C=C
InChIInChI=1S/C26H24N2O3/c1-4-18-17(16-27-21(18)5-2)14-15-24-28-25(19-10-6-8-12-22(19)29)26(31-24)20-11-7-9-13-23(20)30-3/h4-13,16,27,29H,1-2,14-15H2,3H3
InChIKeyCEHXSUQJUGKBOX-UHFFFAOYSA-N
MW412.49 g/mol
LogP6.12
Rot. Bonds8

About 2-[2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl]-5-(2-methoxyphenyl)-1,3-oxazol-4-yl]phenol

2-[2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl]-5-(2-methoxyphenyl)-1,3-oxazol-4-yl]phenol (PubChem CID 145233733) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl]-5-(2-methoxyphenyl)-1,3-oxazol-4-yl]phenol.

Molecular Properties

Compound Name2-[2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl]-5-(2-methoxyphenyl)-1,3-oxazol-4-yl]phenol
PubChem CID145233733
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name2-[2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl]-5-(2-methoxyphenyl)-1,3-oxazol-4-yl]phenol
SMILESC=Cc1[nH]cc(CCc2nc(-c3ccccc3O)c(-c3ccccc3OC)o2)c1C=C
InChIInChI=1S/C26H24N2O3/c1-4-18-17(16-27-21(18)5-2)14-15-24-28-25(19-10-6-8-12-22(19)29)26(31-24)20-11-7-9-13-23(20)30-3/h4-13,16,27,29H,1-2,14-15H2,3H3
InChIKeyCEHXSUQJUGKBOX-UHFFFAOYSA-N
XLogP6.12
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl]-5-(2-methoxyphenyl)-1,3-oxazol-4-yl]phenol?
The IUPAC name of 2-[2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl]-5-(2-methoxyphenyl)-1,3-oxazol-4-yl]phenol (CID 145233733) is 2-[2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl]-5-(2-methoxyphenyl)-1,3-oxazol-4-yl]phenol.
What is the SMILES notation for 2-[2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl]-5-(2-methoxyphenyl)-1,3-oxazol-4-yl]phenol?
The canonical SMILES for 2-[2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl]-5-(2-methoxyphenyl)-1,3-oxazol-4-yl]phenol is C=Cc1[nH]cc(CCc2nc(-c3ccccc3O)c(-c3ccccc3OC)o2)c1C=C.
What is the InChIKey of 2-[2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl]-5-(2-methoxyphenyl)-1,3-oxazol-4-yl]phenol?
The InChIKey is CEHXSUQJUGKBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-4-18-17(16-27-21(18)5-2)14-15-24-28-25(19-10-6-8-12-22(19)29)26(31-24)20-11-7-9-13-23(20)30-3/h4-13,16,27,29H,1-2,14-15H2,3H3.
What are the key properties of 2-[2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl]-5-(2-methoxyphenyl)-1,3-oxazol-4-yl]phenol?
2-[2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl]-5-(2-methoxyphenyl)-1,3-oxazol-4-yl]phenol has a molecular weight of 412.49 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl]-5-(2-methoxyphenyl)-1,3-oxazol-4-yl]phenol is sourced from PubChem (CID 145233733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).