2-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

C21H23ClN2O4 — CID 5309944

IUPAC2-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCOc1cc(C2N(c3cccc(Cl)c3)C(=O)C3CCCN32)cc(OC)c1OC
InChIInChI=1S/C21H23ClN2O4/c1-26-17-10-13(11-18(27-2)19(17)28-3)20-23-9-5-8-16(23)21(25)24(20)15-7-4-6-14(22)12-15/h4,6-7,10-12,16,20H,5,8-9H2,1-3H3
InChIKeyZSAVADPVHRAKJN-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.88
Rot. Bonds5

About 2-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

2-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 5309944) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID5309944
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name2-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCOc1cc(C2N(c3cccc(Cl)c3)C(=O)C3CCCN32)cc(OC)c1OC
InChIInChI=1S/C21H23ClN2O4/c1-26-17-10-13(11-18(27-2)19(17)28-3)20-23-9-5-8-16(23)21(25)24(20)15-7-4-6-14(22)12-15/h4,6-7,10-12,16,20H,5,8-9H2,1-3H3
InChIKeyZSAVADPVHRAKJN-UHFFFAOYSA-N
XLogP3.88
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of 2-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 5309944) is 2-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for 2-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for 2-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is COc1cc(C2N(c3cccc(Cl)c3)C(=O)C3CCCN32)cc(OC)c1OC.
What is the InChIKey of 2-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is ZSAVADPVHRAKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-26-17-10-13(11-18(27-2)19(17)28-3)20-23-9-5-8-16(23)21(25)24(20)15-7-4-6-14(22)12-15/h4,6-7,10-12,16,20H,5,8-9H2,1-3H3.
What are the key properties of 2-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
2-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 402.88 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 5309944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).