3-[[3-[3-[[2-hydroxy-3-(methoxycarbamoyl)phenyl]-(1H-imidazol-5-yl)methyl]-2-methylphenyl]-2-methylphenyl]-(1H-imidazol-5-yl)methyl]benzoic acid

C37H33N5O5 — CID 176560019

IUPAC3-[[3-[3-[[2-hydroxy-3-(methoxycarbamoyl)phenyl]-(1H-imidazol-5-yl)methyl]-2-methylphenyl]-2-methylphenyl]-(1H-imidazol-5-yl)methyl]benzoic acid
SMILESCONC(=O)c1cccc(C(c2cnc[nH]2)c2cccc(-c3cccc(C(c4cccc(C(=O)O)c4)c4cnc[nH]4)c3C)c2C)c1O
InChIInChI=1S/C37H33N5O5/c1-21-25(10-5-12-27(21)33(31-17-38-19-40-31)23-8-4-9-24(16-23)37(45)46)26-11-6-13-28(22(26)2)34(32-18-39-20-41-32)29-14-7-15-30(35(29)43)36(44)42-47-3/h4-20,33-34,43H,1-3H3,(H,38,40)(H,39,41)(H,42,44)(H,45,46)
InChIKeyJTJVMMJKFHYWSU-UHFFFAOYSA-N
MW627.70 g/mol
LogP6.47
Rot. Bonds10

About 3-[[3-[3-[[2-hydroxy-3-(methoxycarbamoyl)phenyl]-(1H-imidazol-5-yl)methyl]-2-methylphenyl]-2-methylphenyl]-(1H-imidazol-5-yl)methyl]benzoic acid

3-[[3-[3-[[2-hydroxy-3-(methoxycarbamoyl)phenyl]-(1H-imidazol-5-yl)methyl]-2-methylphenyl]-2-methylphenyl]-(1H-imidazol-5-yl)methyl]benzoic acid (PubChem CID 176560019) has the molecular formula C37H33N5O5 and a molecular weight of 627.70 g/mol. Its IUPAC name is 3-[[3-[3-[[2-hydroxy-3-(methoxycarbamoyl)phenyl]-(1H-imidazol-5-yl)methyl]-2-methylphenyl]-2-methylphenyl]-(1H-imidazol-5-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[3-[[2-hydroxy-3-(methoxycarbamoyl)phenyl]-(1H-imidazol-5-yl)methyl]-2-methylphenyl]-2-methylphenyl]-(1H-imidazol-5-yl)methyl]benzoic acid
PubChem CID176560019
Molecular FormulaC37H33N5O5
Molecular Weight627.70 g/mol
Exact Mass627.25
IUPAC Name3-[[3-[3-[[2-hydroxy-3-(methoxycarbamoyl)phenyl]-(1H-imidazol-5-yl)methyl]-2-methylphenyl]-2-methylphenyl]-(1H-imidazol-5-yl)methyl]benzoic acid
SMILESCONC(=O)c1cccc(C(c2cnc[nH]2)c2cccc(-c3cccc(C(c4cccc(C(=O)O)c4)c4cnc[nH]4)c3C)c2C)c1O
InChIInChI=1S/C37H33N5O5/c1-21-25(10-5-12-27(21)33(31-17-38-19-40-31)23-8-4-9-24(16-23)37(45)46)26-11-6-13-28(22(26)2)34(32-18-39-20-41-32)29-14-7-15-30(35(29)43)36(44)42-47-3/h4-20,33-34,43H,1-3H3,(H,38,40)(H,39,41)(H,42,44)(H,45,46)
InChIKeyJTJVMMJKFHYWSU-UHFFFAOYSA-N
XLogP6.47
TPSA153.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.70
LogP ≤ 56.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1H-imidazol-5-yl-[2-methyl-3-(trifluoromethyl)phenyl]methyl]-N-methoxybenzamide
CID 172505628
1-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]-3-methoxyurea
CID 172505495
[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]-morpholin-4-ylmethanone
CID 172505823
3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]aniline;methoxy(methyl)phosphane
CID 176560130
N-[3-[1H-imidazol-5-yl-(2-methoxyphenyl)methyl]phenyl]-2-(oxan-4-yl)acetamide
CID 172505752
N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]adamantane-2-carboxamide
CID 172505517
N-[3-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methyl]phenyl]-1-(oxan-2-yl)methanesulfonamide
CID 172505832
4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-2-hydroxybenzoic acid
CID 172505577
prop-2-enyl 3-[1-(1H-imidazol-5-yl)prop-2-enyl]benzoate
CID 70359763
5-[bis(2-methylphenyl)methyl]-1H-imidazole
CID 13071795
methyl 2-(difluoromethyl)benzoate;methyl 3-(difluoromethyl)benzoate
CID 157291936
2-[[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]benzoyl]amino]acetic acid
CID 172505587

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-[[2-hydroxy-3-(methoxycarbamoyl)phenyl]-(1H-imidazol-5-yl)methyl]-2-methylphenyl]-2-methylphenyl]-(1H-imidazol-5-yl)methyl]benzoic acid?
The IUPAC name of 3-[[3-[3-[[2-hydroxy-3-(methoxycarbamoyl)phenyl]-(1H-imidazol-5-yl)methyl]-2-methylphenyl]-2-methylphenyl]-(1H-imidazol-5-yl)methyl]benzoic acid (CID 176560019) is 3-[[3-[3-[[2-hydroxy-3-(methoxycarbamoyl)phenyl]-(1H-imidazol-5-yl)methyl]-2-methylphenyl]-2-methylphenyl]-(1H-imidazol-5-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[[3-[3-[[2-hydroxy-3-(methoxycarbamoyl)phenyl]-(1H-imidazol-5-yl)methyl]-2-methylphenyl]-2-methylphenyl]-(1H-imidazol-5-yl)methyl]benzoic acid?
The canonical SMILES for 3-[[3-[3-[[2-hydroxy-3-(methoxycarbamoyl)phenyl]-(1H-imidazol-5-yl)methyl]-2-methylphenyl]-2-methylphenyl]-(1H-imidazol-5-yl)methyl]benzoic acid is CONC(=O)c1cccc(C(c2cnc[nH]2)c2cccc(-c3cccc(C(c4cccc(C(=O)O)c4)c4cnc[nH]4)c3C)c2C)c1O.
What is the InChIKey of 3-[[3-[3-[[2-hydroxy-3-(methoxycarbamoyl)phenyl]-(1H-imidazol-5-yl)methyl]-2-methylphenyl]-2-methylphenyl]-(1H-imidazol-5-yl)methyl]benzoic acid?
The InChIKey is JTJVMMJKFHYWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N5O5/c1-21-25(10-5-12-27(21)33(31-17-38-19-40-31)23-8-4-9-24(16-23)37(45)46)26-11-6-13-28(22(26)2)34(32-18-39-20-41-32)29-14-7-15-30(35(29)43)36(44)42-47-3/h4-20,33-34,43H,1-3H3,(H,38,40)(H,39,41)(H,42,44)(H,45,46).
What are the key properties of 3-[[3-[3-[[2-hydroxy-3-(methoxycarbamoyl)phenyl]-(1H-imidazol-5-yl)methyl]-2-methylphenyl]-2-methylphenyl]-(1H-imidazol-5-yl)methyl]benzoic acid?
3-[[3-[3-[[2-hydroxy-3-(methoxycarbamoyl)phenyl]-(1H-imidazol-5-yl)methyl]-2-methylphenyl]-2-methylphenyl]-(1H-imidazol-5-yl)methyl]benzoic acid has a molecular weight of 627.70 g/mol, XLogP of 6.47, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-[[2-hydroxy-3-(methoxycarbamoyl)phenyl]-(1H-imidazol-5-yl)methyl]-2-methylphenyl]-2-methylphenyl]-(1H-imidazol-5-yl)methyl]benzoic acid is sourced from PubChem (CID 176560019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).