[2-[3-[(2,5-dimethylphenyl)methyl]phenyl]-6-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-methoxybenzoate

C39H45N3O3 — CID 22896038

IUPAC[2-[3-[(2,5-dimethylphenyl)methyl]phenyl]-6-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1c(C)c(CC2C(C)CC(C)CC2C)c2nc(-c3cccc(Cc4cc(C)ccc4C)c3)[nH]n12
InChIInChI=1S/C39H45N3O3/c1-23-15-16-25(3)31(19-23)21-29-11-10-12-30(20-29)36-40-37-34(22-33-26(4)17-24(2)18-27(33)5)28(6)38(42(37)41-36)45-39(43)32-13-8-9-14-35(32)44-7/h8-16,19-20,24,26-27,33H,17-18,21-22H2,1-7H3,(H,40,41)
InChIKeyUWFGPXBMUFAWQA-UHFFFAOYSA-N
MW603.81 g/mol
LogP8.93
Rot. Bonds8

About [2-[3-[(2,5-dimethylphenyl)methyl]phenyl]-6-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-methoxybenzoate

[2-[3-[(2,5-dimethylphenyl)methyl]phenyl]-6-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-methoxybenzoate (PubChem CID 22896038) has the molecular formula C39H45N3O3 and a molecular weight of 603.81 g/mol. Its IUPAC name is [2-[3-[(2,5-dimethylphenyl)methyl]phenyl]-6-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-methoxybenzoate.

Molecular Properties

Compound Name[2-[3-[(2,5-dimethylphenyl)methyl]phenyl]-6-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-methoxybenzoate
PubChem CID22896038
Molecular FormulaC39H45N3O3
Molecular Weight603.81 g/mol
Exact Mass603.35
IUPAC Name[2-[3-[(2,5-dimethylphenyl)methyl]phenyl]-6-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1c(C)c(CC2C(C)CC(C)CC2C)c2nc(-c3cccc(Cc4cc(C)ccc4C)c3)[nH]n12
InChIInChI=1S/C39H45N3O3/c1-23-15-16-25(3)31(19-23)21-29-11-10-12-30(20-29)36-40-37-34(22-33-26(4)17-24(2)18-27(33)5)28(6)38(42(37)41-36)45-39(43)32-13-8-9-14-35(32)44-7/h8-16,19-20,24,26-27,33H,17-18,21-22H2,1-7H3,(H,40,41)
InChIKeyUWFGPXBMUFAWQA-UHFFFAOYSA-N
XLogP8.93
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.81
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[3-[(2,5-dimethylphenyl)methyl]phenyl]-6-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[(2,5-dimethylphenyl)methyl]phenyl]-6-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-methoxybenzoate?
The IUPAC name of [2-[3-[(2,5-dimethylphenyl)methyl]phenyl]-6-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-methoxybenzoate (CID 22896038) is [2-[3-[(2,5-dimethylphenyl)methyl]phenyl]-6-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-methoxybenzoate.
What is the SMILES notation for [2-[3-[(2,5-dimethylphenyl)methyl]phenyl]-6-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-methoxybenzoate?
The canonical SMILES for [2-[3-[(2,5-dimethylphenyl)methyl]phenyl]-6-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-methoxybenzoate is COc1ccccc1C(=O)Oc1c(C)c(CC2C(C)CC(C)CC2C)c2nc(-c3cccc(Cc4cc(C)ccc4C)c3)[nH]n12.
What is the InChIKey of [2-[3-[(2,5-dimethylphenyl)methyl]phenyl]-6-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-methoxybenzoate?
The InChIKey is UWFGPXBMUFAWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N3O3/c1-23-15-16-25(3)31(19-23)21-29-11-10-12-30(20-29)36-40-37-34(22-33-26(4)17-24(2)18-27(33)5)28(6)38(42(37)41-36)45-39(43)32-13-8-9-14-35(32)44-7/h8-16,19-20,24,26-27,33H,17-18,21-22H2,1-7H3,(H,40,41).
What are the key properties of [2-[3-[(2,5-dimethylphenyl)methyl]phenyl]-6-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-methoxybenzoate?
[2-[3-[(2,5-dimethylphenyl)methyl]phenyl]-6-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-methoxybenzoate has a molecular weight of 603.81 g/mol, XLogP of 8.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(2,5-dimethylphenyl)methyl]phenyl]-6-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2-methoxybenzoate is sourced from PubChem (CID 22896038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).