ethyl 4-(1,3-benzoxazol-7-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate

C16H16N2O3 — CID 164621603

IUPACethyl 4-(1,3-benzoxazol-7-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(Cc2cccc3ncoc23)c1C
InChIInChI=1S/C16H16N2O3/c1-3-20-16(19)14-10(2)12(8-17-14)7-11-5-4-6-13-15(11)21-9-18-13/h4-6,8-9,17H,3,7H2,1-2H3
InChIKeyJFAODMDHKNQTEJ-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.23
Rot. Bonds4

About ethyl 4-(1,3-benzoxazol-7-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate

ethyl 4-(1,3-benzoxazol-7-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 164621603) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is ethyl 4-(1,3-benzoxazol-7-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzoxazol-7-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID164621603
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Nameethyl 4-(1,3-benzoxazol-7-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(Cc2cccc3ncoc23)c1C
InChIInChI=1S/C16H16N2O3/c1-3-20-16(19)14-10(2)12(8-17-14)7-11-5-4-6-13-15(11)21-9-18-13/h4-6,8-9,17H,3,7H2,1-2H3
InChIKeyJFAODMDHKNQTEJ-UHFFFAOYSA-N
XLogP3.23
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzoxazol-7-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzoxazol-7-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate (CID 164621603) is ethyl 4-(1,3-benzoxazol-7-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzoxazol-7-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzoxazol-7-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc(Cc2cccc3ncoc23)c1C.
What is the InChIKey of ethyl 4-(1,3-benzoxazol-7-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is JFAODMDHKNQTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-3-20-16(19)14-10(2)12(8-17-14)7-11-5-4-6-13-15(11)21-9-18-13/h4-6,8-9,17H,3,7H2,1-2H3.
What are the key properties of ethyl 4-(1,3-benzoxazol-7-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate?
ethyl 4-(1,3-benzoxazol-7-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 284.32 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzoxazol-7-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 164621603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).