ethyl 2-(4-hydroxy-3-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate

C21H17NO6 — CID 155546675

IUPACethyl 2-(4-hydroxy-3-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(O)c(OC)c2)cn2c1c(=O)oc1ccccc12
InChIInChI=1S/C21H17NO6/c1-3-27-20(24)18-13(12-8-9-15(23)17(10-12)26-2)11-22-14-6-4-5-7-16(14)28-21(25)19(18)22/h4-11,23H,3H2,1-2H3
InChIKeyFFALHALCANGOBU-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.60
Rot. Bonds4

About ethyl 2-(4-hydroxy-3-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate

ethyl 2-(4-hydroxy-3-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate (PubChem CID 155546675) has the molecular formula C21H17NO6 and a molecular weight of 379.37 g/mol. Its IUPAC name is ethyl 2-(4-hydroxy-3-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-hydroxy-3-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate
PubChem CID155546675
Molecular FormulaC21H17NO6
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Nameethyl 2-(4-hydroxy-3-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(O)c(OC)c2)cn2c1c(=O)oc1ccccc12
InChIInChI=1S/C21H17NO6/c1-3-27-20(24)18-13(12-8-9-15(23)17(10-12)26-2)11-22-14-6-4-5-7-16(14)28-21(25)19(18)22/h4-11,23H,3H2,1-2H3
InChIKeyFFALHALCANGOBU-UHFFFAOYSA-N
XLogP3.60
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-hydroxy-3-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate?
The IUPAC name of ethyl 2-(4-hydroxy-3-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate (CID 155546675) is ethyl 2-(4-hydroxy-3-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-hydroxy-3-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate?
The canonical SMILES for ethyl 2-(4-hydroxy-3-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate is CCOC(=O)c1c(-c2ccc(O)c(OC)c2)cn2c1c(=O)oc1ccccc12.
What is the InChIKey of ethyl 2-(4-hydroxy-3-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate?
The InChIKey is FFALHALCANGOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6/c1-3-27-20(24)18-13(12-8-9-15(23)17(10-12)26-2)11-22-14-6-4-5-7-16(14)28-21(25)19(18)22/h4-11,23H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-hydroxy-3-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate?
ethyl 2-(4-hydroxy-3-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate has a molecular weight of 379.37 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-hydroxy-3-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate is sourced from PubChem (CID 155546675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).