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

C28H35ClN2O4 — CID 147704904

IUPAC4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid
SMILESCOC(C)(C)C#Cc1nc(Cl)n(CCc2ccc(C)cc2)c1C(=O)CCC1CCC(C(=O)O)CC1
InChIInChI=1S/C28H35ClN2O4/c1-19-5-7-21(8-6-19)16-18-31-25(23(30-27(31)29)15-17-28(2,3)35-4)24(32)14-11-20-9-12-22(13-10-20)26(33)34/h5-8,20,22H,9-14,16,18H2,1-4H3,(H,33,34)
InChIKeyGTOUNSCDEWTTSZ-UHFFFAOYSA-N
MW499.05 g/mol
LogP5.72
Rot. Bonds9

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

4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid (PubChem CID 147704904) has the molecular formula C28H35ClN2O4 and a molecular weight of 499.05 g/mol. Its IUPAC name is 4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid
PubChem CID147704904
Molecular FormulaC28H35ClN2O4
Molecular Weight499.05 g/mol
Exact Mass498.23
IUPAC Name4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid
SMILESCOC(C)(C)C#Cc1nc(Cl)n(CCc2ccc(C)cc2)c1C(=O)CCC1CCC(C(=O)O)CC1
InChIInChI=1S/C28H35ClN2O4/c1-19-5-7-21(8-6-19)16-18-31-25(23(30-27(31)29)15-17-28(2,3)35-4)24(32)14-11-20-9-12-22(13-10-20)26(33)34/h5-8,20,22H,9-14,16,18H2,1-4H3,(H,33,34)
InChIKeyGTOUNSCDEWTTSZ-UHFFFAOYSA-N
XLogP5.72
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.05
LogP ≤ 55.72
H-Bond Donors ≤ 51
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-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid (CID 147704904) is 4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid is COC(C)(C)C#Cc1nc(Cl)n(CCc2ccc(C)cc2)c1C(=O)CCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid?
The InChIKey is GTOUNSCDEWTTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O4/c1-19-5-7-21(8-6-19)16-18-31-25(23(30-27(31)29)15-17-28(2,3)35-4)24(32)14-11-20-9-12-22(13-10-20)26(33)34/h5-8,20,22H,9-14,16,18H2,1-4H3,(H,33,34).
What are the key properties of 4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid?
4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid has a molecular weight of 499.05 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-chloro-5-(3-methoxy-3-methylbut-1-ynyl)-3-[2-(4-methylphenyl)ethyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 147704904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).