4-[3-[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoic acid

C29H30N2O4 — CID 147636176

IUPAC4-[3-[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoic acid
SMILESCc1ccc(Cn2c(C3CC3)nc(C#CC(C)(C)O)c2C(=O)CCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C29H30N2O4/c1-19-4-6-21(7-5-19)18-31-26(24(16-17-29(2,3)35)30-27(31)22-13-14-22)25(32)15-10-20-8-11-23(12-9-20)28(33)34/h4-9,11-12,22,35H,10,13-15,18H2,1-3H3,(H,33,34)
InChIKeyGGRMZAPTIWSERV-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.75
Rot. Bonds8

About 4-[3-[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoic acid

4-[3-[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoic acid (PubChem CID 147636176) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-[3-[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoic acid
PubChem CID147636176
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name4-[3-[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoic acid
SMILESCc1ccc(Cn2c(C3CC3)nc(C#CC(C)(C)O)c2C(=O)CCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C29H30N2O4/c1-19-4-6-21(7-5-19)18-31-26(24(16-17-29(2,3)35)30-27(31)22-13-14-22)25(32)15-10-20-8-11-23(12-9-20)28(33)34/h4-9,11-12,22,35H,10,13-15,18H2,1-3H3,(H,33,34)
InChIKeyGGRMZAPTIWSERV-UHFFFAOYSA-N
XLogP4.75
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoic acid (CID 147636176) is 4-[3-[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoic acid is Cc1ccc(Cn2c(C3CC3)nc(C#CC(C)(C)O)c2C(=O)CCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[3-[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoic acid?
The InChIKey is GGRMZAPTIWSERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-19-4-6-21(7-5-19)18-31-26(24(16-17-29(2,3)35)30-27(31)22-13-14-22)25(32)15-10-20-8-11-23(12-9-20)28(33)34/h4-9,11-12,22,35H,10,13-15,18H2,1-3H3,(H,33,34).
What are the key properties of 4-[3-[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoic acid?
4-[3-[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoic acid has a molecular weight of 470.57 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-cyclopropyl-5-(3-hydroxy-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 147636176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).