4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid

C26H30ClFN2O3 — CID 160899878

IUPAC4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(Cn2c(Cl)nc(C#CC(C)(C)F)c2C(=O)CCC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C26H30ClFN2O3/c1-17-4-6-19(7-5-17)16-30-23(21(29-25(30)27)14-15-26(2,3)28)22(31)13-10-18-8-11-20(12-9-18)24(32)33/h4-7,18,20H,8-13,16H2,1-3H3,(H,32,33)
InChIKeySPJBBRSMZOEGKQ-UHFFFAOYSA-N
MW472.99 g/mol
LogP5.85
Rot. Bonds7

About 4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid

4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid (PubChem CID 160899878) has the molecular formula C26H30ClFN2O3 and a molecular weight of 472.99 g/mol. Its IUPAC name is 4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid
PubChem CID160899878
Molecular FormulaC26H30ClFN2O3
Molecular Weight472.99 g/mol
Exact Mass472.19
IUPAC Name4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(Cn2c(Cl)nc(C#CC(C)(C)F)c2C(=O)CCC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C26H30ClFN2O3/c1-17-4-6-19(7-5-17)16-30-23(21(29-25(30)27)14-15-26(2,3)28)22(31)13-10-18-8-11-20(12-9-18)24(32)33/h4-7,18,20H,8-13,16H2,1-3H3,(H,32,33)
InChIKeySPJBBRSMZOEGKQ-UHFFFAOYSA-N
XLogP5.85
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.99
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid (CID 160899878) is 4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid is Cc1ccc(Cn2c(Cl)nc(C#CC(C)(C)F)c2C(=O)CCC2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid?
The InChIKey is SPJBBRSMZOEGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN2O3/c1-17-4-6-19(7-5-17)16-30-23(21(29-25(30)27)14-15-26(2,3)28)22(31)13-10-18-8-11-20(12-9-18)24(32)33/h4-7,18,20H,8-13,16H2,1-3H3,(H,32,33).
What are the key properties of 4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid?
4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid has a molecular weight of 472.99 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 160899878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).