ethyl 7-chloro-2-(4-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate

C21H16ClNO5 — CID 122385790

IUPACethyl 7-chloro-2-(4-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)cn2c1c(=O)oc1cc(Cl)ccc12
InChIInChI=1S/C21H16ClNO5/c1-3-27-20(24)18-15(12-4-7-14(26-2)8-5-12)11-23-16-9-6-13(22)10-17(16)28-21(25)19(18)23/h4-11H,3H2,1-2H3
InChIKeyOERLEWIHUUHESM-UHFFFAOYSA-N
MW397.81 g/mol
LogP4.55
Rot. Bonds4

About ethyl 7-chloro-2-(4-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate

ethyl 7-chloro-2-(4-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate (PubChem CID 122385790) has the molecular formula C21H16ClNO5 and a molecular weight of 397.81 g/mol. Its IUPAC name is ethyl 7-chloro-2-(4-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-2-(4-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate
PubChem CID122385790
Molecular FormulaC21H16ClNO5
Molecular Weight397.81 g/mol
Exact Mass397.07
IUPAC Nameethyl 7-chloro-2-(4-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)cn2c1c(=O)oc1cc(Cl)ccc12
InChIInChI=1S/C21H16ClNO5/c1-3-27-20(24)18-15(12-4-7-14(26-2)8-5-12)11-23-16-9-6-13(22)10-17(16)28-21(25)19(18)23/h4-11H,3H2,1-2H3
InChIKeyOERLEWIHUUHESM-UHFFFAOYSA-N
XLogP4.55
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.81
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 7-chloro-2-(4-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-2-(4-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate?
The IUPAC name of ethyl 7-chloro-2-(4-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate (CID 122385790) is ethyl 7-chloro-2-(4-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-2-(4-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-2-(4-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)cc2)cn2c1c(=O)oc1cc(Cl)ccc12.
What is the InChIKey of ethyl 7-chloro-2-(4-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate?
The InChIKey is OERLEWIHUUHESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO5/c1-3-27-20(24)18-15(12-4-7-14(26-2)8-5-12)11-23-16-9-6-13(22)10-17(16)28-21(25)19(18)23/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 7-chloro-2-(4-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate?
ethyl 7-chloro-2-(4-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate has a molecular weight of 397.81 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-2-(4-methoxyphenyl)-4-oxopyrrolo[2,1-c][1,4]benzoxazine-3-carboxylate is sourced from PubChem (CID 122385790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).