1-[3,5-bis(bromomethyl)phenyl]-2,5-dimethylpyrrole;dimethyl 5-aminobenzene-1,3-dicarboxylate;dimethyl 5-(2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate;[3-(2,5-dimethylpyrrol-1-yl)-5-(hydroxymethyl)phenyl]methanol

C54H60Br2N4O10 — CID 161076644

IUPAC1-[3,5-bis(bromomethyl)phenyl]-2,5-dimethylpyrrole;dimethyl 5-aminobenzene-1,3-dicarboxylate;dimethyl 5-(2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate;[3-(2,5-dimethylpyrrol-1-yl)-5-(hydroxymethyl)phenyl]methanol
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2c(C)ccc2C)c1.COC(=O)c1cc(N)cc(C(=O)OC)c1.Cc1ccc(C)n1-c1cc(CBr)cc(CBr)c1.Cc1ccc(C)n1-c1cc(CO)cc(CO)c1
InChIInChI=1S/C16H17NO4.C14H15Br2N.C14H17NO2.C10H11NO4/c1-10-5-6-11(2)17(10)14-8-12(15(18)20-3)7-13(9-14)16(19)21-4;1-10-3-4-11(2)17(10)14-6-12(8-15)5-13(7-14)9-16;1-10-3-4-11(2)15(10)14-6-12(8-16)5-13(7-14)9-17;1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h5-9H,1-4H3;3-7H,8-9H2,1-2H3;3-7,16-17H,8-9H2,1-2H3;3-5H,11H2,1-2H3
InChIKeyUFJDEWGKUKDMSI-UHFFFAOYSA-N
MW1084.90 g/mol
LogP10.47
Rot. Bonds11

About 1-[3,5-bis(bromomethyl)phenyl]-2,5-dimethylpyrrole;dimethyl 5-aminobenzene-1,3-dicarboxylate;dimethyl 5-(2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate;[3-(2,5-dimethylpyrrol-1-yl)-5-(hydroxymethyl)phenyl]methanol

1-[3,5-bis(bromomethyl)phenyl]-2,5-dimethylpyrrole;dimethyl 5-aminobenzene-1,3-dicarboxylate;dimethyl 5-(2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate;[3-(2,5-dimethylpyrrol-1-yl)-5-(hydroxymethyl)phenyl]methanol (PubChem CID 161076644) has the molecular formula C54H60Br2N4O10 and a molecular weight of 1084.90 g/mol. Its IUPAC name is 1-[3,5-bis(bromomethyl)phenyl]-2,5-dimethylpyrrole;dimethyl 5-aminobenzene-1,3-dicarboxylate;dimethyl 5-(2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate;[3-(2,5-dimethylpyrrol-1-yl)-5-(hydroxymethyl)phenyl]methanol.

Molecular Properties

Compound Name1-[3,5-bis(bromomethyl)phenyl]-2,5-dimethylpyrrole;dimethyl 5-aminobenzene-1,3-dicarboxylate;dimethyl 5-(2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate;[3-(2,5-dimethylpyrrol-1-yl)-5-(hydroxymethyl)phenyl]methanol
PubChem CID161076644
Molecular FormulaC54H60Br2N4O10
Molecular Weight1084.90 g/mol
Exact Mass1082.27
IUPAC Name1-[3,5-bis(bromomethyl)phenyl]-2,5-dimethylpyrrole;dimethyl 5-aminobenzene-1,3-dicarboxylate;dimethyl 5-(2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate;[3-(2,5-dimethylpyrrol-1-yl)-5-(hydroxymethyl)phenyl]methanol
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2c(C)ccc2C)c1.COC(=O)c1cc(N)cc(C(=O)OC)c1.Cc1ccc(C)n1-c1cc(CBr)cc(CBr)c1.Cc1ccc(C)n1-c1cc(CO)cc(CO)c1
InChIInChI=1S/C16H17NO4.C14H15Br2N.C14H17NO2.C10H11NO4/c1-10-5-6-11(2)17(10)14-8-12(15(18)20-3)7-13(9-14)16(19)21-4;1-10-3-4-11(2)17(10)14-6-12(8-15)5-13(7-14)9-16;1-10-3-4-11(2)15(10)14-6-12(8-16)5-13(7-14)9-17;1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h5-9H,1-4H3;3-7H,8-9H2,1-2H3;3-7,16-17H,8-9H2,1-2H3;3-5H,11H2,1-2H3
InChIKeyUFJDEWGKUKDMSI-UHFFFAOYSA-N
XLogP10.47
TPSA186.47 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.90
LogP ≤ 510.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[3,5-bis(bromomethyl)phenyl]-2,5-dimethylpyrrole;dimethyl 5-aminobenzene-1,3-dicarboxylate;dimethyl 5-(2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate;[3-(2,5-dimethylpyrrol-1-yl)-5-(hydroxymethyl)phenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methyl 3-amino-5-(hydroxymethyl)benzoate
CID 145485073
methyl 3-(2,5-dimethylpyrrol-1-yl)-5-methoxybenzoate
CID 11108046
[3,5-bis(2-aminoethyl)phenyl]methanol;[3,5-bis(bromomethyl)phenyl]methanol;[3,5-bis(hydroxymethyl)phenyl]methanol;2-[3-(cyanomethyl)-5-(hydroxymethyl)phenyl]acetonitrile;trimethyl benzene-1,3,5-tricarboxylate
CID 158913228
methyl 3-amino-5-[2-[(2-ethoxy-5-methylphenyl)methyl]-5-methylpyrrol-1-yl]benzoate
CID 142834905
methyl 3-amino-5-(2-hydroxyacetyl)benzoate
CID 90265389
CID 153352095
CID 153352095
methyl 3-(bromomethyl)-5-(sulfanylamino)benzoate
CID 143055356
dimethyl 5-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzene-1,3-dicarboxylate
CID 82195000
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
methyl 3-amino-5-[2-amino-6-(hydroxymethyl)phenyl]benzoate
CID 91801653
3-(bromomethyl)-5-ethoxycarbonylbenzoic acid
CID 69129934
methyl 3-amino-5-ethoxybenzoate
CID 45089063

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(bromomethyl)phenyl]-2,5-dimethylpyrrole;dimethyl 5-aminobenzene-1,3-dicarboxylate;dimethyl 5-(2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate;[3-(2,5-dimethylpyrrol-1-yl)-5-(hydroxymethyl)phenyl]methanol?
The IUPAC name of 1-[3,5-bis(bromomethyl)phenyl]-2,5-dimethylpyrrole;dimethyl 5-aminobenzene-1,3-dicarboxylate;dimethyl 5-(2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate;[3-(2,5-dimethylpyrrol-1-yl)-5-(hydroxymethyl)phenyl]methanol (CID 161076644) is 1-[3,5-bis(bromomethyl)phenyl]-2,5-dimethylpyrrole;dimethyl 5-aminobenzene-1,3-dicarboxylate;dimethyl 5-(2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate;[3-(2,5-dimethylpyrrol-1-yl)-5-(hydroxymethyl)phenyl]methanol.
What is the SMILES notation for 1-[3,5-bis(bromomethyl)phenyl]-2,5-dimethylpyrrole;dimethyl 5-aminobenzene-1,3-dicarboxylate;dimethyl 5-(2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate;[3-(2,5-dimethylpyrrol-1-yl)-5-(hydroxymethyl)phenyl]methanol?
The canonical SMILES for 1-[3,5-bis(bromomethyl)phenyl]-2,5-dimethylpyrrole;dimethyl 5-aminobenzene-1,3-dicarboxylate;dimethyl 5-(2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate;[3-(2,5-dimethylpyrrol-1-yl)-5-(hydroxymethyl)phenyl]methanol is COC(=O)c1cc(C(=O)OC)cc(-n2c(C)ccc2C)c1.COC(=O)c1cc(N)cc(C(=O)OC)c1.Cc1ccc(C)n1-c1cc(CBr)cc(CBr)c1.Cc1ccc(C)n1-c1cc(CO)cc(CO)c1.
What is the InChIKey of 1-[3,5-bis(bromomethyl)phenyl]-2,5-dimethylpyrrole;dimethyl 5-aminobenzene-1,3-dicarboxylate;dimethyl 5-(2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate;[3-(2,5-dimethylpyrrol-1-yl)-5-(hydroxymethyl)phenyl]methanol?
The InChIKey is UFJDEWGKUKDMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4.C14H15Br2N.C14H17NO2.C10H11NO4/c1-10-5-6-11(2)17(10)14-8-12(15(18)20-3)7-13(9-14)16(19)21-4;1-10-3-4-11(2)17(10)14-6-12(8-15)5-13(7-14)9-16;1-10-3-4-11(2)15(10)14-6-12(8-16)5-13(7-14)9-17;1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h5-9H,1-4H3;3-7H,8-9H2,1-2H3;3-7,16-17H,8-9H2,1-2H3;3-5H,11H2,1-2H3.
What are the key properties of 1-[3,5-bis(bromomethyl)phenyl]-2,5-dimethylpyrrole;dimethyl 5-aminobenzene-1,3-dicarboxylate;dimethyl 5-(2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate;[3-(2,5-dimethylpyrrol-1-yl)-5-(hydroxymethyl)phenyl]methanol?
1-[3,5-bis(bromomethyl)phenyl]-2,5-dimethylpyrrole;dimethyl 5-aminobenzene-1,3-dicarboxylate;dimethyl 5-(2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate;[3-(2,5-dimethylpyrrol-1-yl)-5-(hydroxymethyl)phenyl]methanol has a molecular weight of 1084.90 g/mol, XLogP of 10.47, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(bromomethyl)phenyl]-2,5-dimethylpyrrole;dimethyl 5-aminobenzene-1,3-dicarboxylate;dimethyl 5-(2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate;[3-(2,5-dimethylpyrrol-1-yl)-5-(hydroxymethyl)phenyl]methanol is sourced from PubChem (CID 161076644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).