4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid

C33H35Cl2N5O5 — CID 20707505

IUPAC4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(Cl)c(Nc4cc(C)ccc4OCCCC(=O)O)c3)[nH]n2c1Cl
InChIInChI=1S/C33H35Cl2N5O5/c1-17-8-11-25(44-12-6-7-26(41)42)24(15-17)37-23-16-21(9-10-22(23)34)31-38-32-27(28(36-5)30(35)40(32)39-31)33(43)45-29-19(3)13-18(2)14-20(29)4/h8-11,15-16,18-20,29,37H,6-7,12-14H2,1-4H3,(H,38,39)(H,41,42)
InChIKeyGQYYHHDLGMLIES-UHFFFAOYSA-N
MW652.58 g/mol
LogP8.71
Rot. Bonds10

About 4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid

4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid (PubChem CID 20707505) has the molecular formula C33H35Cl2N5O5 and a molecular weight of 652.58 g/mol. Its IUPAC name is 4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid
PubChem CID20707505
Molecular FormulaC33H35Cl2N5O5
Molecular Weight652.58 g/mol
Exact Mass651.20
IUPAC Name4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(Cl)c(Nc4cc(C)ccc4OCCCC(=O)O)c3)[nH]n2c1Cl
InChIInChI=1S/C33H35Cl2N5O5/c1-17-8-11-25(44-12-6-7-26(41)42)24(15-17)37-23-16-21(9-10-22(23)34)31-38-32-27(28(36-5)30(35)40(32)39-31)33(43)45-29-19(3)13-18(2)14-20(29)4/h8-11,15-16,18-20,29,37H,6-7,12-14H2,1-4H3,(H,38,39)(H,41,42)
InChIKeyGQYYHHDLGMLIES-UHFFFAOYSA-N
XLogP8.71
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.58
LogP ≤ 58.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid?
The IUPAC name of 4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid (CID 20707505) is 4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid?
The canonical SMILES for 4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(Cl)c(Nc4cc(C)ccc4OCCCC(=O)O)c3)[nH]n2c1Cl.
What is the InChIKey of 4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid?
The InChIKey is GQYYHHDLGMLIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl2N5O5/c1-17-8-11-25(44-12-6-7-26(41)42)24(15-17)37-23-16-21(9-10-22(23)34)31-38-32-27(28(36-5)30(35)40(32)39-31)33(43)45-29-19(3)13-18(2)14-20(29)4/h8-11,15-16,18-20,29,37H,6-7,12-14H2,1-4H3,(H,38,39)(H,41,42).
What are the key properties of 4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid?
4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid has a molecular weight of 652.58 g/mol, XLogP of 8.71, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-chloro-5-[5-chloro-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]anilino]-4-methylphenoxy]butanoic acid is sourced from PubChem (CID 20707505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).