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

C36H31Cl2N3O5 — CID 67118086

IUPAC3-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(propan-2-yloxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
SMILESCOc1cc(-c2ccc(C=Cc3nc(-c4ccc(Cl)cc4Cl)cn3Cc3cccc(C(=O)O)c3)cc2)ccc1NC(=O)OC(C)C
InChIInChI=1S/C36H31Cl2N3O5/c1-22(2)46-36(44)40-31-15-12-26(18-33(31)45-3)25-10-7-23(8-11-25)9-16-34-39-32(29-14-13-28(37)19-30(29)38)21-41(34)20-24-5-4-6-27(17-24)35(42)43/h4-19,21-22H,20H2,1-3H3,(H,40,44)(H,42,43)
InChIKeyPUYRFQIZBQRBLZ-UHFFFAOYSA-N
MW656.57 g/mol
LogP9.41
Rot. Bonds10

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

3-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(propan-2-yloxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 67118086) has the molecular formula C36H31Cl2N3O5 and a molecular weight of 656.57 g/mol. Its IUPAC name is 3-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(propan-2-yloxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(propan-2-yloxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID67118086
Molecular FormulaC36H31Cl2N3O5
Molecular Weight656.57 g/mol
Exact Mass655.16
IUPAC Name3-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(propan-2-yloxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
SMILESCOc1cc(-c2ccc(C=Cc3nc(-c4ccc(Cl)cc4Cl)cn3Cc3cccc(C(=O)O)c3)cc2)ccc1NC(=O)OC(C)C
InChIInChI=1S/C36H31Cl2N3O5/c1-22(2)46-36(44)40-31-15-12-26(18-33(31)45-3)25-10-7-23(8-11-25)9-16-34-39-32(29-14-13-28(37)19-30(29)38)21-41(34)20-24-5-4-6-27(17-24)35(42)43/h4-19,21-22H,20H2,1-3H3,(H,40,44)(H,42,43)
InChIKeyPUYRFQIZBQRBLZ-UHFFFAOYSA-N
XLogP9.41
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.57
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(propan-2-yloxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(propan-2-yloxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid (CID 67118086) is 3-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(propan-2-yloxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(propan-2-yloxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(propan-2-yloxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid is COc1cc(-c2ccc(C=Cc3nc(-c4ccc(Cl)cc4Cl)cn3Cc3cccc(C(=O)O)c3)cc2)ccc1NC(=O)OC(C)C.
What is the InChIKey of 3-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(propan-2-yloxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is PUYRFQIZBQRBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31Cl2N3O5/c1-22(2)46-36(44)40-31-15-12-26(18-33(31)45-3)25-10-7-23(8-11-25)9-16-34-39-32(29-14-13-28(37)19-30(29)38)21-41(34)20-24-5-4-6-27(17-24)35(42)43/h4-19,21-22H,20H2,1-3H3,(H,40,44)(H,42,43).
What are the key properties of 3-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(propan-2-yloxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
3-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(propan-2-yloxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 656.57 g/mol, XLogP of 9.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-methoxy-4-(propan-2-yloxycarbonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 67118086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).