ethyl 3-(4-chlorobenzoyl)-2-morpholin-4-ylbicyclo[4.1.0]hept-2-ene-7-carboxylate

C21H24ClNO4 — CID 19899085

IUPACethyl 3-(4-chlorobenzoyl)-2-morpholin-4-ylbicyclo[4.1.0]hept-2-ene-7-carboxylate
SMILESCCOC(=O)C1C2CCC(C(=O)c3ccc(Cl)cc3)=C(N3CCOCC3)C21
InChIInChI=1S/C21H24ClNO4/c1-2-27-21(25)18-15-7-8-16(20(24)13-3-5-14(22)6-4-13)19(17(15)18)23-9-11-26-12-10-23/h3-6,15,17-18H,2,7-12H2,1H3
InChIKeySNBXJJLFMLVJOA-UHFFFAOYSA-N
MW389.88 g/mol
LogP3.33
Rot. Bonds5

About ethyl 3-(4-chlorobenzoyl)-2-morpholin-4-ylbicyclo[4.1.0]hept-2-ene-7-carboxylate

ethyl 3-(4-chlorobenzoyl)-2-morpholin-4-ylbicyclo[4.1.0]hept-2-ene-7-carboxylate (PubChem CID 19899085) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is ethyl 3-(4-chlorobenzoyl)-2-morpholin-4-ylbicyclo[4.1.0]hept-2-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorobenzoyl)-2-morpholin-4-ylbicyclo[4.1.0]hept-2-ene-7-carboxylate
PubChem CID19899085
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Nameethyl 3-(4-chlorobenzoyl)-2-morpholin-4-ylbicyclo[4.1.0]hept-2-ene-7-carboxylate
SMILESCCOC(=O)C1C2CCC(C(=O)c3ccc(Cl)cc3)=C(N3CCOCC3)C21
InChIInChI=1S/C21H24ClNO4/c1-2-27-21(25)18-15-7-8-16(20(24)13-3-5-14(22)6-4-13)19(17(15)18)23-9-11-26-12-10-23/h3-6,15,17-18H,2,7-12H2,1H3
InChIKeySNBXJJLFMLVJOA-UHFFFAOYSA-N
XLogP3.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorobenzoyl)-2-morpholin-4-ylbicyclo[4.1.0]hept-2-ene-7-carboxylate?
The IUPAC name of ethyl 3-(4-chlorobenzoyl)-2-morpholin-4-ylbicyclo[4.1.0]hept-2-ene-7-carboxylate (CID 19899085) is ethyl 3-(4-chlorobenzoyl)-2-morpholin-4-ylbicyclo[4.1.0]hept-2-ene-7-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorobenzoyl)-2-morpholin-4-ylbicyclo[4.1.0]hept-2-ene-7-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorobenzoyl)-2-morpholin-4-ylbicyclo[4.1.0]hept-2-ene-7-carboxylate is CCOC(=O)C1C2CCC(C(=O)c3ccc(Cl)cc3)=C(N3CCOCC3)C21.
What is the InChIKey of ethyl 3-(4-chlorobenzoyl)-2-morpholin-4-ylbicyclo[4.1.0]hept-2-ene-7-carboxylate?
The InChIKey is SNBXJJLFMLVJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-2-27-21(25)18-15-7-8-16(20(24)13-3-5-14(22)6-4-13)19(17(15)18)23-9-11-26-12-10-23/h3-6,15,17-18H,2,7-12H2,1H3.
What are the key properties of ethyl 3-(4-chlorobenzoyl)-2-morpholin-4-ylbicyclo[4.1.0]hept-2-ene-7-carboxylate?
ethyl 3-(4-chlorobenzoyl)-2-morpholin-4-ylbicyclo[4.1.0]hept-2-ene-7-carboxylate has a molecular weight of 389.88 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorobenzoyl)-2-morpholin-4-ylbicyclo[4.1.0]hept-2-ene-7-carboxylate is sourced from PubChem (CID 19899085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).