4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(2-methylpropoxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid

C37H33Cl2N3O5 — CID 67118392

IUPAC4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(2-methylpropoxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
SMILESCOc1cc(-c2ccc(C=Cc3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)O)cc3)cc2)ccc1NC(=O)OCC(C)C
InChIInChI=1S/C37H33Cl2N3O5/c1-23(2)22-47-37(45)41-32-16-13-28(18-34(32)46-3)26-9-4-24(5-10-26)8-17-35-40-33(30-15-14-29(38)19-31(30)39)21-42(35)20-25-6-11-27(12-7-25)36(43)44/h4-19,21,23H,20,22H2,1-3H3,(H,41,45)(H,43,44)
InChIKeyHOKLSVJVLODZIX-UHFFFAOYSA-N
MW670.59 g/mol
LogP9.65
Rot. Bonds11

About 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(2-methylpropoxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid

4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(2-methylpropoxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 67118392) has the molecular formula C37H33Cl2N3O5 and a molecular weight of 670.59 g/mol. Its IUPAC name is 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(2-methylpropoxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(2-methylpropoxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID67118392
Molecular FormulaC37H33Cl2N3O5
Molecular Weight670.59 g/mol
Exact Mass669.18
IUPAC Name4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(2-methylpropoxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
SMILESCOc1cc(-c2ccc(C=Cc3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)O)cc3)cc2)ccc1NC(=O)OCC(C)C
InChIInChI=1S/C37H33Cl2N3O5/c1-23(2)22-47-37(45)41-32-16-13-28(18-34(32)46-3)26-9-4-24(5-10-26)8-17-35-40-33(30-15-14-29(38)19-31(30)39)21-42(35)20-25-6-11-27(12-7-25)36(43)44/h4-19,21,23H,20,22H2,1-3H3,(H,41,45)(H,43,44)
InChIKeyHOKLSVJVLODZIX-UHFFFAOYSA-N
XLogP9.65
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.59
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(2-methylpropoxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(2-methylpropoxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid (CID 67118392) is 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(2-methylpropoxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(2-methylpropoxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(2-methylpropoxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid is COc1cc(-c2ccc(C=Cc3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)O)cc3)cc2)ccc1NC(=O)OCC(C)C.
What is the InChIKey of 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(2-methylpropoxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is HOKLSVJVLODZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33Cl2N3O5/c1-23(2)22-47-37(45)41-32-16-13-28(18-34(32)46-3)26-9-4-24(5-10-26)8-17-35-40-33(30-15-14-29(38)19-31(30)39)21-42(35)20-25-6-11-27(12-7-25)36(43)44/h4-19,21,23H,20,22H2,1-3H3,(H,41,45)(H,43,44).
What are the key properties of 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(2-methylpropoxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(2-methylpropoxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 670.59 g/mol, XLogP of 9.65, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(2-methylpropoxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 67118392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).