4-cyano-2-[4-[(2-methoxyphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoic acid

C35H39N3O6Si — CID 168969668

IUPAC4-cyano-2-[4-[(2-methoxyphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoic acid
SMILESCOc1ccccc1CN(C(=O)c1cc(-c2cc(C#N)ccc2C(=O)O)n(C)c1C)c1ccc(OCOCC[Si](C)(C)C)cc1
InChIInChI=1S/C35H39N3O6Si/c1-24-30(20-32(37(24)2)31-19-25(21-36)11-16-29(31)35(40)41)34(39)38(22-26-9-7-8-10-33(26)42-3)27-12-14-28(15-13-27)44-23-43-17-18-45(4,5)6/h7-16,19-20H,17-18,22-23H2,1-6H3,(H,40,41)
InChIKeyMYDAILKJTRIQME-UHFFFAOYSA-N
MW625.80 g/mol
LogP7.12
Rot. Bonds13

About 4-cyano-2-[4-[(2-methoxyphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoic acid

4-cyano-2-[4-[(2-methoxyphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoic acid (PubChem CID 168969668) has the molecular formula C35H39N3O6Si and a molecular weight of 625.80 g/mol. Its IUPAC name is 4-cyano-2-[4-[(2-methoxyphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-cyano-2-[4-[(2-methoxyphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoic acid
PubChem CID168969668
Molecular FormulaC35H39N3O6Si
Molecular Weight625.80 g/mol
Exact Mass625.26
IUPAC Name4-cyano-2-[4-[(2-methoxyphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoic acid
SMILESCOc1ccccc1CN(C(=O)c1cc(-c2cc(C#N)ccc2C(=O)O)n(C)c1C)c1ccc(OCOCC[Si](C)(C)C)cc1
InChIInChI=1S/C35H39N3O6Si/c1-24-30(20-32(37(24)2)31-19-25(21-36)11-16-29(31)35(40)41)34(39)38(22-26-9-7-8-10-33(26)42-3)27-12-14-28(15-13-27)44-23-43-17-18-45(4,5)6/h7-16,19-20H,17-18,22-23H2,1-6H3,(H,40,41)
InChIKeyMYDAILKJTRIQME-UHFFFAOYSA-N
XLogP7.12
TPSA114.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.80
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-[4-[(2-methoxyphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoic acid?
The IUPAC name of 4-cyano-2-[4-[(2-methoxyphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoic acid (CID 168969668) is 4-cyano-2-[4-[(2-methoxyphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-cyano-2-[4-[(2-methoxyphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-cyano-2-[4-[(2-methoxyphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoic acid is COc1ccccc1CN(C(=O)c1cc(-c2cc(C#N)ccc2C(=O)O)n(C)c1C)c1ccc(OCOCC[Si](C)(C)C)cc1.
What is the InChIKey of 4-cyano-2-[4-[(2-methoxyphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoic acid?
The InChIKey is MYDAILKJTRIQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O6Si/c1-24-30(20-32(37(24)2)31-19-25(21-36)11-16-29(31)35(40)41)34(39)38(22-26-9-7-8-10-33(26)42-3)27-12-14-28(15-13-27)44-23-43-17-18-45(4,5)6/h7-16,19-20H,17-18,22-23H2,1-6H3,(H,40,41).
What are the key properties of 4-cyano-2-[4-[(2-methoxyphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoic acid?
4-cyano-2-[4-[(2-methoxyphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoic acid has a molecular weight of 625.80 g/mol, XLogP of 7.12, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-[4-[(2-methoxyphenyl)methyl-[4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]-1,5-dimethylpyrrol-2-yl]benzoic acid is sourced from PubChem (CID 168969668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).